_name '_atom_site_[]'
_category dictionary_definition
_type null
loop_
_example
_example_detail
;
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_calc_attached_atom
O1 .4154(4) .5699(1) .3026(0) .060(1) Uani ? ?
C2 .5630(5) .5087(2) .3246(1) .060(2) Uani ? ?
C3 .5350(5) .4920(2) .3997(1) .048(1) Uani ? ?
N4 .3570(3) .5558(1) .4167(0) .039(1) Uani ? ?
C5 .3000(5) .6122(2) .3581(1) .045(1) Uani ? ?
O21 .6958(5) .4738(2) .2874(1) .090(2) Uani ? ?
C31 .4869(6) .3929(2) .4143(2) .059(2) Uani ? ?
C32 .2552(7) .3558(2) .3953(2) .073(2) Uani ? ?
C321 .209(1) .3542(4) .3211(3) .111(4) Uani ? ?
C322 .230(1) .2626(3) .4264(3) .149(5) Uani ? ?
C41 .2034(4) .5476(2) .4682(1) .041(1) Uani ? ?
# - - - - data truncated for brevity - - - -
H321C .04(1) .318(3) .320(2) .14000 Uiso ? ?
H322A .25(1) .272(4) .475(3) .19000 Uiso ? ?
H322B .34976 .22118 .40954 .19000 Uiso calc C322
H322C .08(1) .234(4) .397(3) .19000 Uiso ? ?
H412 -.007(6) .447(2) .552(2) .08000 Uiso ? ?
H513B .115(7) .757(3) .426(2) .09000 Uiso ? ?
H513C .329(6) .817(2) .430(2) .09000 Uiso ? ?
;
;
Example 1 - based on data set TOZ of Willis, Beckwith & Tozer [(1991).
Acta Cryst. C47, 2276-2277].
;
;
loop_
_atom_site_aniso_label
_atom_site_aniso_B_11
_atom_site_aniso_B_22
_atom_site_aniso_B_33
_atom_site_aniso_B_12
_atom_site_aniso_B_13
_atom_site_aniso_B_23
_atom_site_aniso_type_symbol
O1 .071(1) .076(1) .0342(9) .008(1) .0051(9) -.0030(9) O
C2 .060(2) .072(2) .047(1) .002(2) .013(1) -.009(1) C
C3 .038(1) .060(2) .044(1) .007(1) .001(1) -.005(1) C
N4 .037(1) .048(1) .0325(9) .0025(9) .0011(9) -.0011(9) N
C5 .043(1) .060(1) .032(1) .001(1) -.001(1) .001(1) C
# - - - - data truncated for brevity - - - -
O21 .094(2) .109(2) .068(1) .023(2) .038(1) -.010(1) O
C51 .048(2) .059(2) .049(1) .002(1) -.000(1) .007(1) C
C511 .048(2) .071(2) .097(3) -.008(2) -.003(2) .010(2) C
C512 .078(2) .083(2) .075(2) .009(2) -.005(2) .033(2) C
C513 .074(2) .055(2) .075(2) .004(2) .001(2) -.010(2) C
# - - - - data truncated for brevity - - - -
;
;
Example 2 - based on data set TOZ of Willis, Beckwith & Tozer [(1991).
Acta Cryst. C47, 2276-2277].
;
_definition
;
Data items in the _atom_site_ category record details about
the atom sites in a crystal structure, such as the positional
coordinates, atomic displacement parameters, magnetic moments
and directions, and so on.
;
loop_
_name
'_atom_site_aniso_B_11'
'_atom_site_aniso_B_12'
'_atom_site_aniso_B_13'
'_atom_site_aniso_B_22'
'_atom_site_aniso_B_23'
'_atom_site_aniso_B_33'
_category atom_site
_type numb
_type_conditions esd
_list yes
_list_reference '_atom_site_aniso_label'
_related_item _related_item
_related_function constant
loop_
_units_extension
_units_description
_units_conversion
' '
'Angstroms squared'
*1.0
'_pm'
'picometres squared'
/10000.
'_nm'
'nanometres squared'
*100.
_definition
;
These are the standard anisotropic atomic displacement
components which appear in the structure factor term:
exp(-1/4 sum~i~ sum~j~ B~ij~ h~i~ h~j~ a*~i~ a*~j~).
The components may be entered in any order.
;
loop_
_name
'_atom_site_aniso_B_11'
'_atom_site_aniso_B_12'
'_atom_site_aniso_B_13'
'_atom_site_aniso_B_22'
'_atom_site_aniso_B_23'
'_atom_site_aniso_B_33'
_category atom_site
_type numb
_type_conditions esd
_list yes
_list_reference '_atom_site_aniso_label'
_related_item _related_item
_related_function constant
loop_
_units_extension
_units_description
_units_conversion
' '
'Angstroms squared'
*1.0
'_pm'
'picometres squared'
/10000.
'_nm'
'nanometres squared'
*100.
_definition
;
These are the standard anisotropic atomic displacement
components which appear in the structure factor term:
exp(-1/4 sum~i~ sum~j~ B~ij~ h~i~ h~j~ a*~i~ a*~j~).
The components may be entered in any order.
;
loop_
_name
'_atom_site_aniso_B_11'
'_atom_site_aniso_B_12'
'_atom_site_aniso_B_13'
'_atom_site_aniso_B_22'
'_atom_site_aniso_B_23'
'_atom_site_aniso_B_33'
_category atom_site
_type numb
_type_conditions esd
_list yes
_list_reference '_atom_site_aniso_label'
_related_item _related_item
_related_function constant
loop_
_units_extension
_units_description
_units_conversion
' '
'Angstroms squared'
*1.0
'_pm'
'picometres squared'
/10000.
'_nm'
'nanometres squared'
*100.
_definition
;
These are the standard anisotropic atomic displacement
components which appear in the structure factor term:
exp(-1/4 sum~i~ sum~j~ B~ij~ h~i~ h~j~ a*~i~ a*~j~).
The components may be entered in any order.
;
loop_
_name
'_atom_site_aniso_B_11'
'_atom_site_aniso_B_12'
'_atom_site_aniso_B_13'
'_atom_site_aniso_B_22'
'_atom_site_aniso_B_23'
'_atom_site_aniso_B_33'
_category atom_site
_type numb
_type_conditions esd
_list yes
_list_reference '_atom_site_aniso_label'
_related_item _related_item
_related_function constant
loop_
_units_extension
_units_description
_units_conversion
' '
'Angstroms squared'
*1.0
'_pm'
'picometres squared'
/10000.
'_nm'
'nanometres squared'
*100.
_definition
;
These are the standard anisotropic atomic displacement
components which appear in the structure factor term:
exp(-1/4 sum~i~ sum~j~ B~ij~ h~i~ h~j~ a*~i~ a*~j~).
The components may be entered in any order.
;
loop_
_name
'_atom_site_aniso_B_11'
'_atom_site_aniso_B_12'
'_atom_site_aniso_B_13'
'_atom_site_aniso_B_22'
'_atom_site_aniso_B_23'
'_atom_site_aniso_B_33'
_category atom_site
_type numb
_type_conditions esd
_list yes
_list_reference '_atom_site_aniso_label'
_related_item _related_item
_related_function constant
loop_
_units_extension
_units_description
_units_conversion
' '
'Angstroms squared'
*1.0
'_pm'
'picometres squared'
/10000.
'_nm'
'nanometres squared'
*100.
_definition
;
These are the standard anisotropic atomic displacement
components which appear in the structure factor term:
exp(-1/4 sum~i~ sum~j~ B~ij~ h~i~ h~j~ a*~i~ a*~j~).
The components may be entered in any order.
;
loop_
_name
'_atom_site_aniso_B_11'
'_atom_site_aniso_B_12'
'_atom_site_aniso_B_13'
'_atom_site_aniso_B_22'
'_atom_site_aniso_B_23'
'_atom_site_aniso_B_33'
_category atom_site
_type numb
_type_conditions esd
_list yes
_list_reference '_atom_site_aniso_label'
_related_item _related_item
_related_function constant
loop_
_units_extension
_units_description
_units_conversion
' '
'Angstroms squared'
*1.0
'_pm'
'picometres squared'
/10000.
'_nm'
'nanometres squared'
*100.
_definition
;
These are the standard anisotropic atomic displacement
components which appear in the structure factor term:
exp(-1/4 sum~i~ sum~j~ B~ij~ h~i~ h~j~ a*~i~ a*~j~).
The components may be entered in any order.
;
_name '_atom_site_aniso_label'
_category atom_site
_type char
_list yes
_list_mandatory yes
_list_link_parent '_atom_site_label'
_definition
;
Anisotropic atomic displacement parameters are usually looped in
a separate list. If this is the case, this code must match the
_atom_site_label of the associated atom coordinate list and
conform with the same rules described in _atom_site_label.
;
_name '_atom_site_aniso_ratio'
_category atom_site
_type numb
_list yes
_list_reference '_atom_site_aniso_label'
_enumeration_range 1.0:
_definition
;
Ratio of the maximum to minimum principal axes of
displacement (thermal) ellipsoids.
;
data_atom_site_aniso_type_symbol.
_name '_atom_site_aniso_type_symbol'
_category atom_site
_type char
_list yes
_list_reference '_atom_site_aniso_label'
_list_link_parent '_atom_site_type_symbol'
_definition
;
This _atom_type_symbol code links the anisotropic atom
parameters to the atom type data associated with this site and
must match one of the _atom_type_symbol codes in this list.
;
loop_
_name
'_atom_site_aniso_U_11'
'_atom_site_aniso_U_12'
'_atom_site_aniso_U_13'
'_atom_site_aniso_U_22'
'_atom_site_aniso_U_23'
'_atom_site_aniso_U_33'
_category atom_site
_type numb
_type_conditions esd
_list yes
_list_reference '_atom_site_aniso_label'
_related_item _related_item
_related_function constant
loop_
_units_extension
_units_description
_units_conversion
' '
'Angstroms squared'
*1.0
'_pm'
'picometres squared'
/10000.
'_nm'
'nanometres squared'
*100.
_definition
;
These are the standard anisotropic atomic displacement
components which appear in the structure factor term:
exp(-2pi^2^ sum~i~ sum~j~ U~ij~ h~i~ h~j~ a*~i~ a*~j~).
The components may be entered in any order.
;
loop_
_name
'_atom_site_aniso_U_11'
'_atom_site_aniso_U_12'
'_atom_site_aniso_U_13'
'_atom_site_aniso_U_22'
'_atom_site_aniso_U_23'
'_atom_site_aniso_U_33'
_category atom_site
_type numb
_type_conditions esd
_list yes
_list_reference '_atom_site_aniso_label'
_related_item _related_item
_related_function constant
loop_
_units_extension
_units_description
_units_conversion
' '
'Angstroms squared'
*1.0
'_pm'
'picometres squared'
/10000.
'_nm'
'nanometres squared'
*100.
_definition
;
These are the standard anisotropic atomic displacement
components which appear in the structure factor term:
exp(-2pi^2^ sum~i~ sum~j~ U~ij~ h~i~ h~j~ a*~i~ a*~j~).
The components may be entered in any order.
;
loop_
_name
'_atom_site_aniso_U_11'
'_atom_site_aniso_U_12'
'_atom_site_aniso_U_13'
'_atom_site_aniso_U_22'
'_atom_site_aniso_U_23'
'_atom_site_aniso_U_33'
_category atom_site
_type numb
_type_conditions esd
_list yes
_list_reference '_atom_site_aniso_label'
_related_item _related_item
_related_function constant
loop_
_units_extension
_units_description
_units_conversion
' '
'Angstroms squared'
*1.0
'_pm'
'picometres squared'
/10000.
'_nm'
'nanometres squared'
*100.
_definition
;
These are the standard anisotropic atomic displacement
components which appear in the structure factor term:
exp(-2pi^2^ sum~i~ sum~j~ U~ij~ h~i~ h~j~ a*~i~ a*~j~).
The components may be entered in any order.
;
loop_
_name
'_atom_site_aniso_U_11'
'_atom_site_aniso_U_12'
'_atom_site_aniso_U_13'
'_atom_site_aniso_U_22'
'_atom_site_aniso_U_23'
'_atom_site_aniso_U_33'
_category atom_site
_type numb
_type_conditions esd
_list yes
_list_reference '_atom_site_aniso_label'
_related_item _related_item
_related_function constant
loop_
_units_extension
_units_description
_units_conversion
' '
'Angstroms squared'
*1.0
'_pm'
'picometres squared'
/10000.
'_nm'
'nanometres squared'
*100.
_definition
;
These are the standard anisotropic atomic displacement
components which appear in the structure factor term:
exp(-2pi^2^ sum~i~ sum~j~ U~ij~ h~i~ h~j~ a*~i~ a*~j~).
The components may be entered in any order.
;
loop_
_name
'_atom_site_aniso_U_11'
'_atom_site_aniso_U_12'
'_atom_site_aniso_U_13'
'_atom_site_aniso_U_22'
'_atom_site_aniso_U_23'
'_atom_site_aniso_U_33'
_category atom_site
_type numb
_type_conditions esd
_list yes
_list_reference '_atom_site_aniso_label'
_related_item _related_item
_related_function constant
loop_
_units_extension
_units_description
_units_conversion
' '
'Angstroms squared'
*1.0
'_pm'
'picometres squared'
/10000.
'_nm'
'nanometres squared'
*100.
_definition
;
These are the standard anisotropic atomic displacement
components which appear in the structure factor term:
exp(-2pi^2^ sum~i~ sum~j~ U~ij~ h~i~ h~j~ a*~i~ a*~j~).
The components may be entered in any order.
;
loop_
_name
'_atom_site_aniso_U_11'
'_atom_site_aniso_U_12'
'_atom_site_aniso_U_13'
'_atom_site_aniso_U_22'
'_atom_site_aniso_U_23'
'_atom_site_aniso_U_33'
_category atom_site
_type numb
_type_conditions esd
_list yes
_list_reference '_atom_site_aniso_label'
_related_item _related_item
_related_function constant
loop_
_units_extension
_units_description
_units_conversion
' '
'Angstroms squared'
*1.0
'_pm'
'picometres squared'
/10000.
'_nm'
'nanometres squared'
*100.
_definition
;
These are the standard anisotropic atomic displacement
components which appear in the structure factor term:
exp(-2pi^2^ sum~i~ sum~j~ U~ij~ h~i~ h~j~ a*~i~ a*~j~).
The components may be entered in any order.
;
data_atom_site_attached_hydrogens.
_name '_atom_site_attached_hydrogens'
_category atom_site
_type numb
_list yes
_list_reference '_atom_site_label'
_enumeration_range 0:4
_enumeration_default 0
loop_
_example
_example_detail
2
'water oxygen'
1
'hydroxyl oxygen'
4
'ammonium nitrogen'
_definition
;
The number of hydrogen atoms attached to the atom at this site
excluding any H atoms for which coordinates (measured or
calculated) are given.
;
data_atom_site_B_iso_or_equiv.
_name '_atom_site_B_iso_or_equiv'
_category atom_site
_type numb
_type_conditions esd
_list yes
_list_reference '_atom_site_label'
_enumeration_range 0.0:
_related_item '_atom_site_U_iso_or_equiv'
_related_function constant
loop_
_units_extension
_units_description
_units_conversion
' '
'Angstroms squared'
*1.0
'_pm'
'picometres squared'
/10000.
'_nm'
'nanometres squared'
*100.
_definition
;
Isotropic temperature factor parameter, or equivalent isotropic
temperature factor calculated from anisotropic temperature
factor parameters. The latter must be calculated as
B(equiv) = (1/3) sumi{sumj(Bij a*i a*j Ai.Aj)} where A are the
real cell, a* the reciprocal cell lengths, and Bij = 8pi**2Uij
(see Fischer R X and Tillmanns E, Acta Cryst. C44 (1988)
775-776).
;
data_atom_site_calc_attached_atom.
_name '_atom_site_calc_attached_atom'
_category atom_site
_type char
_list yes
_list_reference '_atom_site_label'
_enumeration_default '.'
_definition
;
The _atom_site_label of the atom site to which the 'geometry-
calculated' atom site is attached.
;
_name '_atom_site_calc_flag'
_category atom_site
_type char
_list yes
_list_reference '_atom_site_label'
loop_
_enumeration
_enumeration_detail
d
'determined from diffraction measurements'
calc
'calculated from molecular geometry'
c
'abbreviation for "calc"'
dum
'dummy site with meaningless coordinates'
_enumeration_default d
_definition
;
A standard code to signal if the site data has been determined by
diffraction data or calculated from the geometry of surrounding
sites, or has been assigned dummy coordinates. The abbreviation
'c' may be used in place of 'calc'.
;
loop_
_name
'_atom_site_Cartn_x'
'_atom_site_Cartn_y'
'_atom_site_Cartn_z'
_category atom_site
_type numb
_type_conditions esd
_list yes
_list_reference '_atom_site_label'
loop_
_units_extension
_units_description
_units_conversion
' '
'Angstroms'
*1.0
'_pm'
'picometres'
/100.
'_nm'
'nanometres'
*10.
_definition
;
The atom site coordinates specified according to a set of
orthogonal Cartesian axes related to the cell axes as specified
by the _atom_sites_Cartn_transform_axes description.
;
loop_
_name
'_atom_site_Cartn_x'
'_atom_site_Cartn_y'
'_atom_site_Cartn_z'
_category atom_site
_type numb
_type_conditions esd
_list yes
_list_reference '_atom_site_label'
loop_
_units_extension
_units_description
_units_conversion
' '
'Angstroms'
*1.0
'_pm'
'picometres'
/100.
'_nm'
'nanometres'
*10.
_definition
;
The atom site coordinates specified according to a set of
orthogonal Cartesian axes related to the cell axes as specified
by the _atom_sites_Cartn_transform_axes description.
;
loop_
_name
'_atom_site_Cartn_x'
'_atom_site_Cartn_y'
'_atom_site_Cartn_z'
_category atom_site
_type numb
_type_conditions esd
_list yes
_list_reference '_atom_site_label'
loop_
_units_extension
_units_description
_units_conversion
' '
'Angstroms'
*1.0
'_pm'
'picometres'
/100.
'_nm'
'nanometres'
*10.
_definition
;
The atom site coordinates specified according to a set of
orthogonal Cartesian axes related to the cell axes as specified
by the _atom_sites_Cartn_transform_axes description.
;
data_atom_site_chemical_conn_number.
_name '_atom_site_chemical_conn_number'
_category atom_site
_type numb
_list yes
_list_link_parent '_chemical_conn_atom_number'
_list_reference '_atom_site_label'
_enumeration_range 1:
_definition
;
This number links an atom site to the chemical connectivity list.
It must match a number specified by _chemical_conn_atom_number.
;
_name '_atom_site_constraints'
_category atom_site
_type char
_list yes
_list_reference '_atom_site_label'
_enumeration_default '.'
_example 'pop=1.0-pop(Zn3)'
_definition
;
A description of the constraints applied to parameters at this
site during refinement. See also _atom_site_refinement_flags
and _refine_ls_number_constraints.
;
_name '_atom_site_description'
_category atom_site
_type char
_list yes
_list_reference '_atom_site_label'
_example 'Ag/Si disordered'
_definition
;
A description of special aspects of this site. See also
_atom_site_refinement_flags.
;
data_atom_site_disorder_assembly.
_name '_atom_site_disorder_assembly'
_category atom_site
_type char
_list yes
_list_reference '_atom_site_label'
loop_
_example
_example_detail
A
'disordered methyl assembly with groups 1 and 2'
B
'disordered sites related by a mirror'
S
'disordered sites independent of symmetry'
_definition
;
A code which identifies disordered atom sites in a crystal
structure belonging to a common assembly of disordered groups.
Unique sites within an assembly are grouped according to the
type of disorder. Each group of sites is identified by a
_atom_site_disorder_group code.
;
data_atom_site_disorder_group.
_name '_atom_site_disorder_group'
_category atom_site
_type char
_list yes
_list_reference '_atom_site_label'
loop_
_example
_example_detail
1
'unique disordered site in group 1'
2
'unique disordered site in group 2'
-1
'symmetry-independent disordered site'
_definition
;
A code that identifies a group of unique sites within a specific
disorder assembly (see _atom_site_disorder_assembly). There may
be one or more groups in a specific assembly of disordered sites.
Sites with the code "-1" are considered to be unique in the cell
(i.e. independent of the space group symmetry).
;
loop_ _name '_atom_site_fract_x' '_atom_site_fract_y' '_atom_site_fract_z' _category atom_site _type numb _type_conditions esd _list yes _list_reference '_atom_site_label' _enumeration_default 0.0 _definition ; Atom site coordinates as fractions of the _cell_length_ values. ;
loop_ _name '_atom_site_fract_x' '_atom_site_fract_y' '_atom_site_fract_z' _category atom_site _type numb _type_conditions esd _list yes _list_reference '_atom_site_label' _enumeration_default 0.0 _definition ; Atom site coordinates as fractions of the _cell_length_ values. ;
loop_ _name '_atom_site_fract_x' '_atom_site_fract_y' '_atom_site_fract_z' _category atom_site _type numb _type_conditions esd _list yes _list_reference '_atom_site_label' _enumeration_default 0.0 _definition ; Atom site coordinates as fractions of the _cell_length_ values. ;
_name '_atom_site_label'
_category atom_site
_type char
_list yes
_list_mandatory yes
loop_
_list_link_child
'_atom_site_aniso_label'
'_geom_angle_atom_site_label_1'
'_geom_angle_atom_site_label_2'
'_geom_angle_atom_site_label_3'
'_geom_bond_atom_site_label_1'
'_geom_bond_atom_site_label_2'
'_geom_contact_atom_site_label_1'
'_geom_contact_atom_site_label_2'
'_geom_torsion_atom_site_label_1'
'_geom_torsion_atom_site_label_2'
'_geom_torsion_atom_site_label_3'
'_geom_torsion_atom_site_label_4'
loop_
_example
C12
Ca3g28
Fe3+17
H*251
boron2a
C_a_phe_83_a_0
Zn_Zn_301_A_0
_definition
;
The _atom_site_label is a unique identifier for a particular site
in the crystal. This code is made up of a sequence of up to seven
components, _atom_site_label_component_0 to *_6, which may be
specified as separate data items. Component 0 usually matches one
of the specified _atom_type_symbol codes. This is not mandatory
if an _atom_site_type_symbol item is included in the atom site
list. The _atom_site_type_symbol always takes precedence over
an _atom_site_label in the identification of the atom type. The
label components 1 to 6 are optional, and normally only
components 0 and 1 are used. Note that components 0 and 1 are
concatenated, while all other components, if specified, are
separated by an underline character. Underline separators are
only used if higher-order components exist. If an intermediate
component is not used it may be omitted provided the underline
separators are inserted. For example the label 'C233__ggg' is
acceptable and represents the components C, 233, '', and ggg.
Each label may have a different number of components.
;
data_atom_site_label_component_.
loop_
_name
'_atom_site_label_component_0'
'_atom_site_label_component_1'
'_atom_site_label_component_2'
'_atom_site_label_component_3'
'_atom_site_label_component_4'
'_atom_site_label_component_5'
'_atom_site_label_component_6'
_category atom_site
_type char
_list yes
_list_reference '_atom_site_label'
_definition
;
Component 0 is normally a code which matches identically with
one of the _atom_type_symbol codes. If this is the case then the
rules governing the _atom_type_symbol code apply. If, however,
the data item _atom_site_type_symbol is also specified in the
atom site list, component 0 need not match this symbol or adhere
to any of the _atom_type_symbol rules.
Component 1 is referred to as the "atom number". When component 0
is the atom type code, it is used to number the sites with the
same atom type. This component code must start with at least one
digit which is not followed by a + or - sign (to distinguish it
from the component 0 rules).
Components 2 to 6 contain the identifier, residue, sequence,
asymmetry id and alternate codes, respectively. These codes may
be composed of any characters except an underline.
;
data_atom_site_label_component_.
loop_
_name
'_atom_site_label_component_0'
'_atom_site_label_component_1'
'_atom_site_label_component_2'
'_atom_site_label_component_3'
'_atom_site_label_component_4'
'_atom_site_label_component_5'
'_atom_site_label_component_6'
_category atom_site
_type char
_list yes
_list_reference '_atom_site_label'
_definition
;
Component 0 is normally a code which matches identically with
one of the _atom_type_symbol codes. If this is the case then the
rules governing the _atom_type_symbol code apply. If, however,
the data item _atom_site_type_symbol is also specified in the
atom site list, component 0 need not match this symbol or adhere
to any of the _atom_type_symbol rules.
Component 1 is referred to as the "atom number". When component 0
is the atom type code, it is used to number the sites with the
same atom type. This component code must start with at least one
digit which is not followed by a + or - sign (to distinguish it
from the component 0 rules).
Components 2 to 6 contain the identifier, residue, sequence,
asymmetry id and alternate codes, respectively. These codes may
be composed of any characters except an underline.
;
data_atom_site_label_component_.
loop_
_name
'_atom_site_label_component_0'
'_atom_site_label_component_1'
'_atom_site_label_component_2'
'_atom_site_label_component_3'
'_atom_site_label_component_4'
'_atom_site_label_component_5'
'_atom_site_label_component_6'
_category atom_site
_type char
_list yes
_list_reference '_atom_site_label'
_definition
;
Component 0 is normally a code which matches identically with
one of the _atom_type_symbol codes. If this is the case then the
rules governing the _atom_type_symbol code apply. If, however,
the data item _atom_site_type_symbol is also specified in the
atom site list, component 0 need not match this symbol or adhere
to any of the _atom_type_symbol rules.
Component 1 is referred to as the "atom number". When component 0
is the atom type code, it is used to number the sites with the
same atom type. This component code must start with at least one
digit which is not followed by a + or - sign (to distinguish it
from the component 0 rules).
Components 2 to 6 contain the identifier, residue, sequence,
asymmetry id and alternate codes, respectively. These codes may
be composed of any characters except an underline.
;
data_atom_site_label_component_.
loop_
_name
'_atom_site_label_component_0'
'_atom_site_label_component_1'
'_atom_site_label_component_2'
'_atom_site_label_component_3'
'_atom_site_label_component_4'
'_atom_site_label_component_5'
'_atom_site_label_component_6'
_category atom_site
_type char
_list yes
_list_reference '_atom_site_label'
_definition
;
Component 0 is normally a code which matches identically with
one of the _atom_type_symbol codes. If this is the case then the
rules governing the _atom_type_symbol code apply. If, however,
the data item _atom_site_type_symbol is also specified in the
atom site list, component 0 need not match this symbol or adhere
to any of the _atom_type_symbol rules.
Component 1 is referred to as the "atom number". When component 0
is the atom type code, it is used to number the sites with the
same atom type. This component code must start with at least one
digit which is not followed by a + or - sign (to distinguish it
from the component 0 rules).
Components 2 to 6 contain the identifier, residue, sequence,
asymmetry id and alternate codes, respectively. These codes may
be composed of any characters except an underline.
;
data_atom_site_label_component_.
loop_
_name
'_atom_site_label_component_0'
'_atom_site_label_component_1'
'_atom_site_label_component_2'
'_atom_site_label_component_3'
'_atom_site_label_component_4'
'_atom_site_label_component_5'
'_atom_site_label_component_6'
_category atom_site
_type char
_list yes
_list_reference '_atom_site_label'
_definition
;
Component 0 is normally a code which matches identically with
one of the _atom_type_symbol codes. If this is the case then the
rules governing the _atom_type_symbol code apply. If, however,
the data item _atom_site_type_symbol is also specified in the
atom site list, component 0 need not match this symbol or adhere
to any of the _atom_type_symbol rules.
Component 1 is referred to as the "atom number". When component 0
is the atom type code, it is used to number the sites with the
same atom type. This component code must start with at least one
digit which is not followed by a + or - sign (to distinguish it
from the component 0 rules).
Components 2 to 6 contain the identifier, residue, sequence,
asymmetry id and alternate codes, respectively. These codes may
be composed of any characters except an underline.
;
data_atom_site_label_component_.
loop_
_name
'_atom_site_label_component_0'
'_atom_site_label_component_1'
'_atom_site_label_component_2'
'_atom_site_label_component_3'
'_atom_site_label_component_4'
'_atom_site_label_component_5'
'_atom_site_label_component_6'
_category atom_site
_type char
_list yes
_list_reference '_atom_site_label'
_definition
;
Component 0 is normally a code which matches identically with
one of the _atom_type_symbol codes. If this is the case then the
rules governing the _atom_type_symbol code apply. If, however,
the data item _atom_site_type_symbol is also specified in the
atom site list, component 0 need not match this symbol or adhere
to any of the _atom_type_symbol rules.
Component 1 is referred to as the "atom number". When component 0
is the atom type code, it is used to number the sites with the
same atom type. This component code must start with at least one
digit which is not followed by a + or - sign (to distinguish it
from the component 0 rules).
Components 2 to 6 contain the identifier, residue, sequence,
asymmetry id and alternate codes, respectively. These codes may
be composed of any characters except an underline.
;
data_atom_site_label_component_.
loop_
_name
'_atom_site_label_component_0'
'_atom_site_label_component_1'
'_atom_site_label_component_2'
'_atom_site_label_component_3'
'_atom_site_label_component_4'
'_atom_site_label_component_5'
'_atom_site_label_component_6'
_category atom_site
_type char
_list yes
_list_reference '_atom_site_label'
_definition
;
Component 0 is normally a code which matches identically with
one of the _atom_type_symbol codes. If this is the case then the
rules governing the _atom_type_symbol code apply. If, however,
the data item _atom_site_type_symbol is also specified in the
atom site list, component 0 need not match this symbol or adhere
to any of the _atom_type_symbol rules.
Component 1 is referred to as the "atom number". When component 0
is the atom type code, it is used to number the sites with the
same atom type. This component code must start with at least one
digit which is not followed by a + or - sign (to distinguish it
from the component 0 rules).
Components 2 to 6 contain the identifier, residue, sequence,
asymmetry id and alternate codes, respectively. These codes may
be composed of any characters except an underline.
;
_name '_atom_site_occupancy'
_category atom_site
_type numb
_type_conditions esd
_list yes
_list_reference '_atom_site_label'
_enumeration_range 0.0:1.0
_enumeration_default 1.0
_definition
;
The fraction of the atom type present at this site.
The sum of the occupancies of all the atom types at this site
may not significantly exceed 1.0 unless it is a dummy site.
;
data_atom_site_refinement_flags.
_name '_atom_site_refinement_flags'
_category atom_site
_type char
_list yes
_list_reference '_atom_site_label'
loop_
_enumeration
_enumeration_detail
.
'no refinement constraints'
S
'special position constraint on site'
G
'rigid group refinement of site'
R
'riding atom site attached to non-riding atom'
D
'distance or angle restraint on site'
T
'thermal displacement constraints'
U
'Uiso or Uij restraint (rigid bond)'
P
'partial occupancy constraint'
_definition
;
A concatenated series of single-letter codes which indicate the
refinement restraints or constraints applied to this site.
;
_name '_atom_site_restraints'
_category atom_site
_type char
_list yes
_list_reference '_atom_site_label'
_example 'restrained to planar ring'
_definition
;
A description of restraints applied to specific parameters at
this site during refinement. See also _atom_site_refinement_flags
and _refine_ls_number_restraints.
;
data_atom_site_symmetry_multiplicity.
_name '_atom_site_symmetry_multiplicity'
_category atom_site
_type numb
_list yes
_list_reference '_atom_site_label'
_enumeration_range 1:192
_definition
;
The multiplicity of a site due to the space-group symmetry as is
given in International Tables for Crystallography, Vol. A (1987).
;
data_atom_site_thermal_displace_type.
_name '_atom_site_thermal_displace_type'
_category atom_site
_type char
_list yes
_list_reference '_atom_site_label'
loop_
_enumeration
_enumeration_detail
Uani
'anisotropic Uij'
Uiso
'isotropic U'
Uovl
'overall U'
Umpe
'multipole expansion U'
Bani
'anisotropic Bij'
Biso
'isotropic B'
Bovl
'overall B'
_definition
;
A standard code used to describe the type of atomic displacement
parameters used for the site.
;
_name '_atom_site_type_symbol'
_category atom_site
_type char
_list yes
_list_reference '_atom_site_label'
_list_link_parent '_atom_type_symbol'
_list_link_child '_atom_site_aniso_type_symbol'
loop_
_example
Cu
Cu2+
dummy
Fe3+Ni2+
S-
H*
H(SDS)
_definition
;
A code to identify the atom specie(s) occupying this site.
This code must match a corresponding _atom_type_symbol. The
specification of this code is optional if component 0 of the
_atom_site_label is used for this purpose. See _atom_type_symbol.
;
data_atom_site_U_iso_or_equiv.
_name '_atom_site_U_iso_or_equiv'
_category atom_site
_type numb
_type_conditions esd
_list yes
_list_reference '_atom_site_label'
_enumeration_range 0.0:10.0
_related_item '_atom_site_B_iso_or_equiv'
_related_function constant
loop_
_units_extension
_units_description
_units_conversion
' '
'Angstroms squared'
*1.0
'_pm'
'picometres squared'
/10000.
'_nm'
'nanometres squared'
*100.
_definition
;
Isotropic atomic displacement parameter, or equivalent isotropic
atomic displacement parameter calculated from anisotropic
atomic displacement parameters. The latter must be calculated as
U(equiv) = (1/3) sumi{sumj(Uij a*i a*j Ai.Aj)} where A are the
real-cell and a* the reciprocal-cell lengths [see Fischer, R. X.
and Tillmanns, E. (1988). Acta Cryst. C44, 775-776)].
;
data_atom_site_Wyckoff_symbol.
_name '_atom_site_Wyckoff_symbol'
_category atom_site
_type char
_list yes
_list_reference '_atom_site_label'
_definition
;
The Wyckoff symbol (letter) as listed in the space-group section
of International Tables for Crystallography, Vol. A (1987).
;
_name '_atom_sites_[]'
_category dictionary_definition
_type null
loop_
_example
_example_detail
;
_atom_sites_Cartn_transform_axes 'c along z, astar along x, b along y'
_atom_sites_Cartn_tran_matrix_11 58.39
_atom_sites_Cartn_tran_matrix_12 0.00
_atom_sites_Cartn_tran_matrix_13 0.00
_atom_sites_Cartn_tran_matrix_21 0.00
_atom_sites_Cartn_tran_matrix_22 86.70
_atom_sites_Cartn_tran_matrix_23 0.00
_atom_sites_Cartn_tran_matrix_31 0.00
_atom_sites_Cartn_tran_matrix_32 0.00
_atom_sites_Cartn_tran_matrix_33 46.27
;
;
Example 1 - based on PDB entry 5HVP and/or laboratory records for the
structure corresponding to PDB entry 5HVP
;
_definition
;
Data items in the _atom_sites_ category record details about
the crystallographic cell and cell transformations, which are
common to all atom sites.
;
data_atom_sites_Cartn_tran_matrix_.
loop_
_name
'_atom_sites_Cartn_tran_matrix_11'
'_atom_sites_Cartn_tran_matrix_12'
'_atom_sites_Cartn_tran_matrix_13'
'_atom_sites_Cartn_tran_matrix_21'
'_atom_sites_Cartn_tran_matrix_22'
'_atom_sites_Cartn_tran_matrix_23'
'_atom_sites_Cartn_tran_matrix_31'
'_atom_sites_Cartn_tran_matrix_32'
'_atom_sites_Cartn_tran_matrix_33'
_category atom_sites
_type numb
_definition
;
Matrix elements used to transform fractional coordinates to
orthogonal Cartesian coordinates. The axial alignments of this
transformation are described in _atom_sites_Cartn_transform_axes.
|11 12 13| x x'
|21 22 23| ( y ) fractional = ( y' ) Cartesian
|31 32 33| z z'
;
data_atom_sites_Cartn_tran_matrix_.
loop_
_name
'_atom_sites_Cartn_tran_matrix_11'
'_atom_sites_Cartn_tran_matrix_12'
'_atom_sites_Cartn_tran_matrix_13'
'_atom_sites_Cartn_tran_matrix_21'
'_atom_sites_Cartn_tran_matrix_22'
'_atom_sites_Cartn_tran_matrix_23'
'_atom_sites_Cartn_tran_matrix_31'
'_atom_sites_Cartn_tran_matrix_32'
'_atom_sites_Cartn_tran_matrix_33'
_category atom_sites
_type numb
_definition
;
Matrix elements used to transform fractional coordinates to
orthogonal Cartesian coordinates. The axial alignments of this
transformation are described in _atom_sites_Cartn_transform_axes.
|11 12 13| x x'
|21 22 23| ( y ) fractional = ( y' ) Cartesian
|31 32 33| z z'
;
data_atom_sites_Cartn_tran_matrix_.
loop_
_name
'_atom_sites_Cartn_tran_matrix_11'
'_atom_sites_Cartn_tran_matrix_12'
'_atom_sites_Cartn_tran_matrix_13'
'_atom_sites_Cartn_tran_matrix_21'
'_atom_sites_Cartn_tran_matrix_22'
'_atom_sites_Cartn_tran_matrix_23'
'_atom_sites_Cartn_tran_matrix_31'
'_atom_sites_Cartn_tran_matrix_32'
'_atom_sites_Cartn_tran_matrix_33'
_category atom_sites
_type numb
_definition
;
Matrix elements used to transform fractional coordinates to
orthogonal Cartesian coordinates. The axial alignments of this
transformation are described in _atom_sites_Cartn_transform_axes.
|11 12 13| x x'
|21 22 23| ( y ) fractional = ( y' ) Cartesian
|31 32 33| z z'
;
data_atom_sites_Cartn_tran_matrix_.
loop_
_name
'_atom_sites_Cartn_tran_matrix_11'
'_atom_sites_Cartn_tran_matrix_12'
'_atom_sites_Cartn_tran_matrix_13'
'_atom_sites_Cartn_tran_matrix_21'
'_atom_sites_Cartn_tran_matrix_22'
'_atom_sites_Cartn_tran_matrix_23'
'_atom_sites_Cartn_tran_matrix_31'
'_atom_sites_Cartn_tran_matrix_32'
'_atom_sites_Cartn_tran_matrix_33'
_category atom_sites
_type numb
_definition
;
Matrix elements used to transform fractional coordinates to
orthogonal Cartesian coordinates. The axial alignments of this
transformation are described in _atom_sites_Cartn_transform_axes.
|11 12 13| x x'
|21 22 23| ( y ) fractional = ( y' ) Cartesian
|31 32 33| z z'
;
data_atom_sites_Cartn_tran_matrix_.
loop_
_name
'_atom_sites_Cartn_tran_matrix_11'
'_atom_sites_Cartn_tran_matrix_12'
'_atom_sites_Cartn_tran_matrix_13'
'_atom_sites_Cartn_tran_matrix_21'
'_atom_sites_Cartn_tran_matrix_22'
'_atom_sites_Cartn_tran_matrix_23'
'_atom_sites_Cartn_tran_matrix_31'
'_atom_sites_Cartn_tran_matrix_32'
'_atom_sites_Cartn_tran_matrix_33'
_category atom_sites
_type numb
_definition
;
Matrix elements used to transform fractional coordinates to
orthogonal Cartesian coordinates. The axial alignments of this
transformation are described in _atom_sites_Cartn_transform_axes.
|11 12 13| x x'
|21 22 23| ( y ) fractional = ( y' ) Cartesian
|31 32 33| z z'
;
data_atom_sites_Cartn_tran_matrix_.
loop_
_name
'_atom_sites_Cartn_tran_matrix_11'
'_atom_sites_Cartn_tran_matrix_12'
'_atom_sites_Cartn_tran_matrix_13'
'_atom_sites_Cartn_tran_matrix_21'
'_atom_sites_Cartn_tran_matrix_22'
'_atom_sites_Cartn_tran_matrix_23'
'_atom_sites_Cartn_tran_matrix_31'
'_atom_sites_Cartn_tran_matrix_32'
'_atom_sites_Cartn_tran_matrix_33'
_category atom_sites
_type numb
_definition
;
Matrix elements used to transform fractional coordinates to
orthogonal Cartesian coordinates. The axial alignments of this
transformation are described in _atom_sites_Cartn_transform_axes.
|11 12 13| x x'
|21 22 23| ( y ) fractional = ( y' ) Cartesian
|31 32 33| z z'
;
data_atom_sites_Cartn_tran_matrix_.
loop_
_name
'_atom_sites_Cartn_tran_matrix_11'
'_atom_sites_Cartn_tran_matrix_12'
'_atom_sites_Cartn_tran_matrix_13'
'_atom_sites_Cartn_tran_matrix_21'
'_atom_sites_Cartn_tran_matrix_22'
'_atom_sites_Cartn_tran_matrix_23'
'_atom_sites_Cartn_tran_matrix_31'
'_atom_sites_Cartn_tran_matrix_32'
'_atom_sites_Cartn_tran_matrix_33'
_category atom_sites
_type numb
_definition
;
Matrix elements used to transform fractional coordinates to
orthogonal Cartesian coordinates. The axial alignments of this
transformation are described in _atom_sites_Cartn_transform_axes.
|11 12 13| x x'
|21 22 23| ( y ) fractional = ( y' ) Cartesian
|31 32 33| z z'
;
data_atom_sites_Cartn_tran_matrix_.
loop_
_name
'_atom_sites_Cartn_tran_matrix_11'
'_atom_sites_Cartn_tran_matrix_12'
'_atom_sites_Cartn_tran_matrix_13'
'_atom_sites_Cartn_tran_matrix_21'
'_atom_sites_Cartn_tran_matrix_22'
'_atom_sites_Cartn_tran_matrix_23'
'_atom_sites_Cartn_tran_matrix_31'
'_atom_sites_Cartn_tran_matrix_32'
'_atom_sites_Cartn_tran_matrix_33'
_category atom_sites
_type numb
_definition
;
Matrix elements used to transform fractional coordinates to
orthogonal Cartesian coordinates. The axial alignments of this
transformation are described in _atom_sites_Cartn_transform_axes.
|11 12 13| x x'
|21 22 23| ( y ) fractional = ( y' ) Cartesian
|31 32 33| z z'
;
data_atom_sites_Cartn_tran_matrix_.
loop_
_name
'_atom_sites_Cartn_tran_matrix_11'
'_atom_sites_Cartn_tran_matrix_12'
'_atom_sites_Cartn_tran_matrix_13'
'_atom_sites_Cartn_tran_matrix_21'
'_atom_sites_Cartn_tran_matrix_22'
'_atom_sites_Cartn_tran_matrix_23'
'_atom_sites_Cartn_tran_matrix_31'
'_atom_sites_Cartn_tran_matrix_32'
'_atom_sites_Cartn_tran_matrix_33'
_category atom_sites
_type numb
_definition
;
Matrix elements used to transform fractional coordinates to
orthogonal Cartesian coordinates. The axial alignments of this
transformation are described in _atom_sites_Cartn_transform_axes.
|11 12 13| x x'
|21 22 23| ( y ) fractional = ( y' ) Cartesian
|31 32 33| z z'
;
data_atom_sites_Cartn_transform_axes.
_name '_atom_sites_Cartn_transform_axes'
_category atom_sites
_type char
_example 'a parallel to x; b in the plane of y & z'
_definition
;
A description of the relative alignment of the crystal cell axes
to the Cartesian orthogonal axes as applied in the transform-
ation matrix _atom_sites_Cartn_tran_matrix_.
;
data_atom_sites_fract_tran_matrix_.
loop_
_name
'_atom_sites_fract_tran_matrix_11'
'_atom_sites_fract_tran_matrix_12'
'_atom_sites_fract_tran_matrix_13'
'_atom_sites_fract_tran_matrix_21'
'_atom_sites_fract_tran_matrix_22'
'_atom_sites_fract_tran_matrix_23'
'_atom_sites_fract_tran_matrix_31'
'_atom_sites_fract_tran_matrix_32'
'_atom_sites_fract_tran_matrix_33'
_category atom_sites
_type numb
_definition
;
Matrix elements used to transform orthogonal Cartesian coordi-
nates to fractional coordinates. The axial alignments of this
transformation are described in _atom_sites_Cartn_transform_axes.
|11 12 13| x x'
|21 22 23| ( y ) Cartesian = ( y' ) fractional
|31 32 33| z z'
;
data_atom_sites_fract_tran_matrix_.
loop_
_name
'_atom_sites_fract_tran_matrix_11'
'_atom_sites_fract_tran_matrix_12'
'_atom_sites_fract_tran_matrix_13'
'_atom_sites_fract_tran_matrix_21'
'_atom_sites_fract_tran_matrix_22'
'_atom_sites_fract_tran_matrix_23'
'_atom_sites_fract_tran_matrix_31'
'_atom_sites_fract_tran_matrix_32'
'_atom_sites_fract_tran_matrix_33'
_category atom_sites
_type numb
_definition
;
Matrix elements used to transform orthogonal Cartesian coordi-
nates to fractional coordinates. The axial alignments of this
transformation are described in _atom_sites_Cartn_transform_axes.
|11 12 13| x x'
|21 22 23| ( y ) Cartesian = ( y' ) fractional
|31 32 33| z z'
;
data_atom_sites_fract_tran_matrix_.
loop_
_name
'_atom_sites_fract_tran_matrix_11'
'_atom_sites_fract_tran_matrix_12'
'_atom_sites_fract_tran_matrix_13'
'_atom_sites_fract_tran_matrix_21'
'_atom_sites_fract_tran_matrix_22'
'_atom_sites_fract_tran_matrix_23'
'_atom_sites_fract_tran_matrix_31'
'_atom_sites_fract_tran_matrix_32'
'_atom_sites_fract_tran_matrix_33'
_category atom_sites
_type numb
_definition
;
Matrix elements used to transform orthogonal Cartesian coordi-
nates to fractional coordinates. The axial alignments of this
transformation are described in _atom_sites_Cartn_transform_axes.
|11 12 13| x x'
|21 22 23| ( y ) Cartesian = ( y' ) fractional
|31 32 33| z z'
;
data_atom_sites_fract_tran_matrix_.
loop_
_name
'_atom_sites_fract_tran_matrix_11'
'_atom_sites_fract_tran_matrix_12'
'_atom_sites_fract_tran_matrix_13'
'_atom_sites_fract_tran_matrix_21'
'_atom_sites_fract_tran_matrix_22'
'_atom_sites_fract_tran_matrix_23'
'_atom_sites_fract_tran_matrix_31'
'_atom_sites_fract_tran_matrix_32'
'_atom_sites_fract_tran_matrix_33'
_category atom_sites
_type numb
_definition
;
Matrix elements used to transform orthogonal Cartesian coordi-
nates to fractional coordinates. The axial alignments of this
transformation are described in _atom_sites_Cartn_transform_axes.
|11 12 13| x x'
|21 22 23| ( y ) Cartesian = ( y' ) fractional
|31 32 33| z z'
;
data_atom_sites_fract_tran_matrix_.
loop_
_name
'_atom_sites_fract_tran_matrix_11'
'_atom_sites_fract_tran_matrix_12'
'_atom_sites_fract_tran_matrix_13'
'_atom_sites_fract_tran_matrix_21'
'_atom_sites_fract_tran_matrix_22'
'_atom_sites_fract_tran_matrix_23'
'_atom_sites_fract_tran_matrix_31'
'_atom_sites_fract_tran_matrix_32'
'_atom_sites_fract_tran_matrix_33'
_category atom_sites
_type numb
_definition
;
Matrix elements used to transform orthogonal Cartesian coordi-
nates to fractional coordinates. The axial alignments of this
transformation are described in _atom_sites_Cartn_transform_axes.
|11 12 13| x x'
|21 22 23| ( y ) Cartesian = ( y' ) fractional
|31 32 33| z z'
;
data_atom_sites_fract_tran_matrix_.
loop_
_name
'_atom_sites_fract_tran_matrix_11'
'_atom_sites_fract_tran_matrix_12'
'_atom_sites_fract_tran_matrix_13'
'_atom_sites_fract_tran_matrix_21'
'_atom_sites_fract_tran_matrix_22'
'_atom_sites_fract_tran_matrix_23'
'_atom_sites_fract_tran_matrix_31'
'_atom_sites_fract_tran_matrix_32'
'_atom_sites_fract_tran_matrix_33'
_category atom_sites
_type numb
_definition
;
Matrix elements used to transform orthogonal Cartesian coordi-
nates to fractional coordinates. The axial alignments of this
transformation are described in _atom_sites_Cartn_transform_axes.
|11 12 13| x x'
|21 22 23| ( y ) Cartesian = ( y' ) fractional
|31 32 33| z z'
;
data_atom_sites_fract_tran_matrix_.
loop_
_name
'_atom_sites_fract_tran_matrix_11'
'_atom_sites_fract_tran_matrix_12'
'_atom_sites_fract_tran_matrix_13'
'_atom_sites_fract_tran_matrix_21'
'_atom_sites_fract_tran_matrix_22'
'_atom_sites_fract_tran_matrix_23'
'_atom_sites_fract_tran_matrix_31'
'_atom_sites_fract_tran_matrix_32'
'_atom_sites_fract_tran_matrix_33'
_category atom_sites
_type numb
_definition
;
Matrix elements used to transform orthogonal Cartesian coordi-
nates to fractional coordinates. The axial alignments of this
transformation are described in _atom_sites_Cartn_transform_axes.
|11 12 13| x x'
|21 22 23| ( y ) Cartesian = ( y' ) fractional
|31 32 33| z z'
;
data_atom_sites_fract_tran_matrix_.
loop_
_name
'_atom_sites_fract_tran_matrix_11'
'_atom_sites_fract_tran_matrix_12'
'_atom_sites_fract_tran_matrix_13'
'_atom_sites_fract_tran_matrix_21'
'_atom_sites_fract_tran_matrix_22'
'_atom_sites_fract_tran_matrix_23'
'_atom_sites_fract_tran_matrix_31'
'_atom_sites_fract_tran_matrix_32'
'_atom_sites_fract_tran_matrix_33'
_category atom_sites
_type numb
_definition
;
Matrix elements used to transform orthogonal Cartesian coordi-
nates to fractional coordinates. The axial alignments of this
transformation are described in _atom_sites_Cartn_transform_axes.
|11 12 13| x x'
|21 22 23| ( y ) Cartesian = ( y' ) fractional
|31 32 33| z z'
;
data_atom_sites_fract_tran_matrix_.
loop_
_name
'_atom_sites_fract_tran_matrix_11'
'_atom_sites_fract_tran_matrix_12'
'_atom_sites_fract_tran_matrix_13'
'_atom_sites_fract_tran_matrix_21'
'_atom_sites_fract_tran_matrix_22'
'_atom_sites_fract_tran_matrix_23'
'_atom_sites_fract_tran_matrix_31'
'_atom_sites_fract_tran_matrix_32'
'_atom_sites_fract_tran_matrix_33'
_category atom_sites
_type numb
_definition
;
Matrix elements used to transform orthogonal Cartesian coordi-
nates to fractional coordinates. The axial alignments of this
transformation are described in _atom_sites_Cartn_transform_axes.
|11 12 13| x x'
|21 22 23| ( y ) Cartesian = ( y' ) fractional
|31 32 33| z z'
;
loop_
_name
'_atom_sites_solution_primary'
'_atom_sites_solution_secondary'
'_atom_sites_solution_hydrogens'
_category atom_sites
_type char
loop_
_enumeration
_enumeration_detail
difmap
'difference Fourier map'
vecmap
'real-space vector search'
heavy
'heavy-atom method'
direct
'structure-invariant direct methods'
geom
'inferred from neighbouring sites'
disper
'anomalous-dispersion techniques'
isomor
'isomorphous structure methods'
_definition
;
Codes which identify the methods used to locate the initial
atomic sites. The *_primary code identifies how the first
atom sites were determined; the *_secondary code identifies
how the remaining non-hydrogen sites were located; and the
*_hydrogens code identifies how the hydrogens were located.
;
loop_
_name
'_atom_sites_solution_primary'
'_atom_sites_solution_secondary'
'_atom_sites_solution_hydrogens'
_category atom_sites
_type char
loop_
_enumeration
_enumeration_detail
difmap
'difference Fourier map'
vecmap
'real-space vector search'
heavy
'heavy-atom method'
direct
'structure-invariant direct methods'
geom
'inferred from neighbouring sites'
disper
'anomalous-dispersion techniques'
isomor
'isomorphous structure methods'
_definition
;
Codes which identify the methods used to locate the initial
atomic sites. The *_primary code identifies how the first
atom sites were determined; the *_secondary code identifies
how the remaining non-hydrogen sites were located; and the
*_hydrogens code identifies how the hydrogens were located.
;
loop_
_name
'_atom_sites_solution_primary'
'_atom_sites_solution_secondary'
'_atom_sites_solution_hydrogens'
_category atom_sites
_type char
loop_
_enumeration
_enumeration_detail
difmap
'difference Fourier map'
vecmap
'real-space vector search'
heavy
'heavy-atom method'
direct
'structure-invariant direct methods'
geom
'inferred from neighbouring sites'
disper
'anomalous-dispersion techniques'
isomor
'isomorphous structure methods'
_definition
;
Codes which identify the methods used to locate the initial
atomic sites. The *_primary code identifies how the first
atom sites were determined; the *_secondary code identifies
how the remaining non-hydrogen sites were located; and the
*_hydrogens code identifies how the hydrogens were located.
;
_name '_atom_type_[]'
_category dictionary_definition
_type null
loop_
_example
_example_detail
;
loop_
_atom_type_symbol
_atom_type_oxidation_number
_atom_type_number_in_cell
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C 0 72 .017 .009 International_Tables_Vol_IV_Table_2.2B
H 0 100 0 0 International_Tables_Vol_IV_Table_2.2B
O 0 12 .047 .032 International_Tables_Vol_IV_Table_2.2B
N 0 4 .029 .018 International_Tables_Vol_IV_Table_2.2B
;
;
Example 1 - based on data set TOZ of Willis, Beckwith & Tozer [(1991).
Acta Cryst. C47, 2276-2277].
;
_definition
;
Data items in the _atom_type_ category record details about
properties of the atoms that occupy the atom sites, such as the
atomic scattering factors.
;
data_atom_type_analytical_mass_%.
_name '_atom_type_analytical_mass_%' _category atom_type _type numb _list yes _list_reference '_atom_type_symbol' _enumeration_range 0.0: _definition ; Mass percentage of this atom type derived from chemical analysis. ;
_name '_atom_type_description'
_category atom_type
_type char
_list yes
_list_reference '_atom_type_symbol'
loop_
_example
deuterium
0.34Fe+0.66Ni
_definition
;
A description of the atom(s) designated by this atom type. In
most cases this will be the element name and oxidation state of
a single atom species. For disordered or nonstoichiometric
structures it will describe a combination of atom species.
;
data_atom_type_number_in_cell.
_name '_atom_type_number_in_cell' _category atom_type _type numb _list yes _list_reference '_atom_type_symbol' _enumeration_range 0: _definition ; Total number of atoms of this atom type in the unit cell. ;
data_atom_type_oxidation_number.
_name '_atom_type_oxidation_number' _category atom_type _type numb _list yes _list_reference '_atom_type_symbol' _enumeration_range -6:6 _enumeration_default 0 _definition ; Formal oxidation state of this atom type in the structure. ;
loop_
_name
'_atom_type_radius_bond'
'_atom_type_radius_contact'
_category atom_type
_type numb
_list yes
_list_reference '_atom_type_symbol'
_enumeration_range 0.0:4.0
loop_
_units_extension
_units_description
_units_conversion
' '
'Angstroms'
*1.0
'_pm'
'picometres'
/100.
'_nm'
'nanometres'
*10.
_definition
;
The effective intra- and intermolecular bonding radii of this
atom type.
;
loop_
_name
'_atom_type_radius_bond'
'_atom_type_radius_contact'
_category atom_type
_type numb
_list yes
_list_reference '_atom_type_symbol'
_enumeration_range 0.0:4.0
loop_
_units_extension
_units_description
_units_conversion
' '
'Angstroms'
*1.0
'_pm'
'picometres'
/100.
'_nm'
'nanometres'
*10.
_definition
;
The effective intra- and intermolecular bonding radii of this
atom type.
;
data_atom_type_scat_Cromer_Mann_.
loop_
_name
'_atom_type_scat_Cromer_Mann_a1'
'_atom_type_scat_Cromer_Mann_a2'
'_atom_type_scat_Cromer_Mann_a3'
'_atom_type_scat_Cromer_Mann_a4'
'_atom_type_scat_Cromer_Mann_b1'
'_atom_type_scat_Cromer_Mann_b2'
'_atom_type_scat_Cromer_Mann_b3'
'_atom_type_scat_Cromer_Mann_b4'
'_atom_type_scat_Cromer_Mann_c'
_category atom_type
_type numb
_list yes
_list_reference '_atom_type_symbol'
_definition
;
The Cromer-Mann scattering-factor coefficients used to calculate
the scattering factors for this atom type. May be entered in any
order. See International Tables for X-ray Crystallography, Vol.
IV, Table 2.2B (1974); or International Tables for Crystallog-
raphy, Vol. C, Tables 6.1.1.4 and 6.1.1.5 (1991).
;
data_atom_type_scat_Cromer_Mann_.
loop_
_name
'_atom_type_scat_Cromer_Mann_a1'
'_atom_type_scat_Cromer_Mann_a2'
'_atom_type_scat_Cromer_Mann_a3'
'_atom_type_scat_Cromer_Mann_a4'
'_atom_type_scat_Cromer_Mann_b1'
'_atom_type_scat_Cromer_Mann_b2'
'_atom_type_scat_Cromer_Mann_b3'
'_atom_type_scat_Cromer_Mann_b4'
'_atom_type_scat_Cromer_Mann_c'
_category atom_type
_type numb
_list yes
_list_reference '_atom_type_symbol'
_definition
;
The Cromer-Mann scattering-factor coefficients used to calculate
the scattering factors for this atom type. May be entered in any
order. See International Tables for X-ray Crystallography, Vol.
IV, Table 2.2B (1974); or International Tables for Crystallog-
raphy, Vol. C, Tables 6.1.1.4 and 6.1.1.5 (1991).
;
data_atom_type_scat_Cromer_Mann_.
loop_
_name
'_atom_type_scat_Cromer_Mann_a1'
'_atom_type_scat_Cromer_Mann_a2'
'_atom_type_scat_Cromer_Mann_a3'
'_atom_type_scat_Cromer_Mann_a4'
'_atom_type_scat_Cromer_Mann_b1'
'_atom_type_scat_Cromer_Mann_b2'
'_atom_type_scat_Cromer_Mann_b3'
'_atom_type_scat_Cromer_Mann_b4'
'_atom_type_scat_Cromer_Mann_c'
_category atom_type
_type numb
_list yes
_list_reference '_atom_type_symbol'
_definition
;
The Cromer-Mann scattering-factor coefficients used to calculate
the scattering factors for this atom type. May be entered in any
order. See International Tables for X-ray Crystallography, Vol.
IV, Table 2.2B (1974); or International Tables for Crystallog-
raphy, Vol. C, Tables 6.1.1.4 and 6.1.1.5 (1991).
;
data_atom_type_scat_Cromer_Mann_.
loop_
_name
'_atom_type_scat_Cromer_Mann_a1'
'_atom_type_scat_Cromer_Mann_a2'
'_atom_type_scat_Cromer_Mann_a3'
'_atom_type_scat_Cromer_Mann_a4'
'_atom_type_scat_Cromer_Mann_b1'
'_atom_type_scat_Cromer_Mann_b2'
'_atom_type_scat_Cromer_Mann_b3'
'_atom_type_scat_Cromer_Mann_b4'
'_atom_type_scat_Cromer_Mann_c'
_category atom_type
_type numb
_list yes
_list_reference '_atom_type_symbol'
_definition
;
The Cromer-Mann scattering-factor coefficients used to calculate
the scattering factors for this atom type. May be entered in any
order. See International Tables for X-ray Crystallography, Vol.
IV, Table 2.2B (1974); or International Tables for Crystallog-
raphy, Vol. C, Tables 6.1.1.4 and 6.1.1.5 (1991).
;
data_atom_type_scat_Cromer_Mann_.
loop_
_name
'_atom_type_scat_Cromer_Mann_a1'
'_atom_type_scat_Cromer_Mann_a2'
'_atom_type_scat_Cromer_Mann_a3'
'_atom_type_scat_Cromer_Mann_a4'
'_atom_type_scat_Cromer_Mann_b1'
'_atom_type_scat_Cromer_Mann_b2'
'_atom_type_scat_Cromer_Mann_b3'
'_atom_type_scat_Cromer_Mann_b4'
'_atom_type_scat_Cromer_Mann_c'
_category atom_type
_type numb
_list yes
_list_reference '_atom_type_symbol'
_definition
;
The Cromer-Mann scattering-factor coefficients used to calculate
the scattering factors for this atom type. May be entered in any
order. See International Tables for X-ray Crystallography, Vol.
IV, Table 2.2B (1974); or International Tables for Crystallog-
raphy, Vol. C, Tables 6.1.1.4 and 6.1.1.5 (1991).
;
data_atom_type_scat_Cromer_Mann_.
loop_
_name
'_atom_type_scat_Cromer_Mann_a1'
'_atom_type_scat_Cromer_Mann_a2'
'_atom_type_scat_Cromer_Mann_a3'
'_atom_type_scat_Cromer_Mann_a4'
'_atom_type_scat_Cromer_Mann_b1'
'_atom_type_scat_Cromer_Mann_b2'
'_atom_type_scat_Cromer_Mann_b3'
'_atom_type_scat_Cromer_Mann_b4'
'_atom_type_scat_Cromer_Mann_c'
_category atom_type
_type numb
_list yes
_list_reference '_atom_type_symbol'
_definition
;
The Cromer-Mann scattering-factor coefficients used to calculate
the scattering factors for this atom type. May be entered in any
order. See International Tables for X-ray Crystallography, Vol.
IV, Table 2.2B (1974); or International Tables for Crystallog-
raphy, Vol. C, Tables 6.1.1.4 and 6.1.1.5 (1991).
;
data_atom_type_scat_Cromer_Mann_.
loop_
_name
'_atom_type_scat_Cromer_Mann_a1'
'_atom_type_scat_Cromer_Mann_a2'
'_atom_type_scat_Cromer_Mann_a3'
'_atom_type_scat_Cromer_Mann_a4'
'_atom_type_scat_Cromer_Mann_b1'
'_atom_type_scat_Cromer_Mann_b2'
'_atom_type_scat_Cromer_Mann_b3'
'_atom_type_scat_Cromer_Mann_b4'
'_atom_type_scat_Cromer_Mann_c'
_category atom_type
_type numb
_list yes
_list_reference '_atom_type_symbol'
_definition
;
The Cromer-Mann scattering-factor coefficients used to calculate
the scattering factors for this atom type. May be entered in any
order. See International Tables for X-ray Crystallography, Vol.
IV, Table 2.2B (1974); or International Tables for Crystallog-
raphy, Vol. C, Tables 6.1.1.4 and 6.1.1.5 (1991).
;
data_atom_type_scat_Cromer_Mann_.
loop_
_name
'_atom_type_scat_Cromer_Mann_a1'
'_atom_type_scat_Cromer_Mann_a2'
'_atom_type_scat_Cromer_Mann_a3'
'_atom_type_scat_Cromer_Mann_a4'
'_atom_type_scat_Cromer_Mann_b1'
'_atom_type_scat_Cromer_Mann_b2'
'_atom_type_scat_Cromer_Mann_b3'
'_atom_type_scat_Cromer_Mann_b4'
'_atom_type_scat_Cromer_Mann_c'
_category atom_type
_type numb
_list yes
_list_reference '_atom_type_symbol'
_definition
;
The Cromer-Mann scattering-factor coefficients used to calculate
the scattering factors for this atom type. May be entered in any
order. See International Tables for X-ray Crystallography, Vol.
IV, Table 2.2B (1974); or International Tables for Crystallog-
raphy, Vol. C, Tables 6.1.1.4 and 6.1.1.5 (1991).
;
data_atom_type_scat_Cromer_Mann_.
loop_
_name
'_atom_type_scat_Cromer_Mann_a1'
'_atom_type_scat_Cromer_Mann_a2'
'_atom_type_scat_Cromer_Mann_a3'
'_atom_type_scat_Cromer_Mann_a4'
'_atom_type_scat_Cromer_Mann_b1'
'_atom_type_scat_Cromer_Mann_b2'
'_atom_type_scat_Cromer_Mann_b3'
'_atom_type_scat_Cromer_Mann_b4'
'_atom_type_scat_Cromer_Mann_c'
_category atom_type
_type numb
_list yes
_list_reference '_atom_type_symbol'
_definition
;
The Cromer-Mann scattering-factor coefficients used to calculate
the scattering factors for this atom type. May be entered in any
order. See International Tables for X-ray Crystallography, Vol.
IV, Table 2.2B (1974); or International Tables for Crystallog-
raphy, Vol. C, Tables 6.1.1.4 and 6.1.1.5 (1991).
;
data_atom_type_scat_dispersion_.
loop_
_name
'_atom_type_scat_dispersion_imag'
'_atom_type_scat_dispersion_real'
_category atom_type
_type numb
_list yes
_list_reference '_atom_type_symbol'
_enumeration_default 0.0
_definition
;
The imaginary and real components of the anomalous dispersion
scattering factors, f'' and f' (in electrons) for this atom type
and the radiation given in _diffrn_radiation_wavelength.
;
data_atom_type_scat_dispersion_.
loop_
_name
'_atom_type_scat_dispersion_imag'
'_atom_type_scat_dispersion_real'
_category atom_type
_type numb
_list yes
_list_reference '_atom_type_symbol'
_enumeration_default 0.0
_definition
;
The imaginary and real components of the anomalous dispersion
scattering factors, f'' and f' (in electrons) for this atom type
and the radiation given in _diffrn_radiation_wavelength.
;
_name '_atom_type_scat_source' _category atom_type _type char _list yes _list_reference '_atom_type_symbol' _example 'International Tables Vol IV Table 2.4.6B' _definition ; Reference to source of scattering factors used for this atom type ;
data_atom_type_scat_versus_stol_list.
_name '_atom_type_scat_versus_stol_list'
_category atom_type
_type char
_list yes
_list_reference '_atom_type_symbol'
_definition
;
A table of scattering factors as a function of sin theta over
lambda. This table should be well commented to indicate the
items present. Regularly formatted lists are strongly recommended
;
_name '_atom_type_symbol'
_category atom_type
_type char
_list yes
_list_mandatory yes
_list_link_child '_atom_site_type_symbol'
loop_
_example
C
Cu2+
H(SDS)
dummy
FeNi
_definition
;
The code used to identify the atom specie(s) representing this
atom type. Normally this code is the element symbol. The code
may be composed of any character except an underline with the
additional proviso that digits designate an oxidation state and
must be followed by a + or - character.
;
_name '_audit_[]'
_category dictionary_definition
_type null
loop_
_example
_example_detail
;
_audit_creation_date 1991-03-20
_audit_creation_method from_xtal_archive_file_using_CIFIO
_audit_update_record
; 1991-04-09 text and data added by Tony Willis.
1991-04-15 rec'd by co-editor with diagram as manuscript HL7.
1991-04-17 adjustments based on first referees report.
1991-04-18 adjustments based on second referees report.
;
;
;
Example 1 - based on data set TOZ of Willis, Beckwith & Tozer [(1991).
Acta Cryst. C47, 2276-2277].
;
_definition
;
Data items in the _audit_ category record details about the
creation and subsequent updating of the CIF.
;
_name '_audit_author_[]'
_category dictionary_definition
_type null
loop_
_example
_example_detail
;
Need example here
;
;
Example 1 -
;
_definition
;
Data items in the _audit_author_ category record details about
the author(s) of the CIF.
;
_name '_audit_author_address'
_category audit_author
_type char
_list yes
_list_reference '_audit_author_name'
_example
;
Department
Institute
Street
City and postcode
COUNTRY
;
_definition
;
The address of an author of this CIF. If there are multiple
authors, _audit_author_address will be looped with
_audit_author_name.
;
_name '_audit_author_name'
_category audit_author
_type char
_list yes
_list_mandatory yes
loop_
_example
'Bleary, Percival R.'
"O'Neil, F.K."
'Van den Bossche, G.'
'Yang, D.-L.'
'Simonov, Yu.A'
_definition
;
The name of an author of this CIF. If there are multiple authors,
_audit_author_name will be looped with _audit_author_address.
The family name(s) followed by a comma, precedes the first
name(s) or initial(s).
;
_name '_audit_contact_author_[]'
_category dictionary_definition
_type null
loop_
_example
_example_detail
;
Need example here
;
;
Example 1 -
;
_definition
;
Data items in the _audit_contact_author_ category record details
about the name and address of the author to be contacted
concerning the contents of this CIF.
;
data_audit_contact_author_address.
_name '_audit_contact_author_address'
_category audit_contact_author
_type char
_example
;
Department
Institute
Street
City and postcode
COUNTRY
;
_definition
;
The mailing address of the author of the CIF to whom correspon-
dence should be addressed.
;
data_audit_contact_author_email.
_name '_audit_contact_author_email'
_category audit_contact_author
_type char
loop_
_example
name@host.domain.country
uur5@banjo.bitnet
_definition
;
The electronic mail address of the author of the CIF to whom
correspondence should be addressed, in a form recognisable to
international networks.
;
data_audit_contact_author_fax.
_name '_audit_contact_author_fax'
_category audit_contact_author
_type char
_example '(12) 34 947 7334'
_definition
;
The facsimile telephone number of the author of the CIF to whom
correspondence should be addressed.
The international code is given in brackets and any extension
number is preceded by 'ext'.
;
data_audit_contact_author_name.
_name '_audit_contact_author_name'
_category audit_contact_author
_type char
loop_
_example
'Bleary, Percival R.'
"O'Neil, F.K."
'Van den Bossche, G.'
'Yang, D.-L.'
'Simonov, Yu.A'
_definition
;
The name of the author of the CIF to whom correspondence should
be addressed.
The family name(s) followed by a comma, precedes the first
name(s) or initial(s).
;
data_audit_contact_author_phone.
_name '_audit_contact_author_phone'
_category audit_contact_author
_type char
_example '(12) 34 947 7330 ext 5543'
_definition
;
The telephone number of the author of the CIF to whom
correspondence should be addressed.
The international code is given in brackets and any extension
number is preceded by 'ext'.
;
_name '_audit_creation_date' _category audit _type char _example 1990-07-12 _definition ; A date that the CIF was created. The date format is yyyy-mm-dd. ;
_name '_audit_creation_method' _category audit _type char _example 'spawned by the program QBEE' _definition ; A description of how data was entered into the CIF. ;
_name '_audit_update_record'
_category audit
_type char
_example '1990-07-15 Updated by the Co-editor'
_definition
;
A record of any changes to the CIF. The update format is a date
(yyyy-mm-dd) followed by a description of the changes. The
latest update entry is added to the bottom of this record.
;
_name '_cell_[]'
_category dictionary_definition
_type null
loop_
_example
_example_detail
;
_cell_length_a 5.959(1)
_cell_length_b 14.956(1)
_cell_length_c 19.737(3)
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 1759.0(3)
End of Example 1
;
;
Example 1 - based on data set TOZ of Willis, Beckwith & Tozer [(1991).
Acta Cryst. C47, 2276-2277].
;
_definition
;
Data items in the _cell_ category record details about the
crystallographic cell parameters.
;
loop_
_name
'_cell_angle_alpha'
'_cell_angle_beta'
'_cell_angle_gamma'
_category cell
_type numb
_type_conditions esd
_enumeration_range 0.0:180.0
_enumeration_default 90.0
_definition
;
Unit-cell angles in degrees of the reported structure.
The values of _refln_index_h, *_k, *_l must correspond to the
cell defined by these values and _cell_length_a, *_b and *_c.
The values of _diffrn_refln_index_h, *_k, *_l may not corres-
pond to these values if a cell transformation took place
following the measurement of diffraction intensities. See also
_diffrn_reflns_transf_matrix_.
;
loop_
_name
'_cell_angle_alpha'
'_cell_angle_beta'
'_cell_angle_gamma'
_category cell
_type numb
_type_conditions esd
_enumeration_range 0.0:180.0
_enumeration_default 90.0
_definition
;
Unit-cell angles in degrees of the reported structure.
The values of _refln_index_h, *_k, *_l must correspond to the
cell defined by these values and _cell_length_a, *_b and *_c.
The values of _diffrn_refln_index_h, *_k, *_l may not corres-
pond to these values if a cell transformation took place
following the measurement of diffraction intensities. See also
_diffrn_reflns_transf_matrix_.
;
loop_
_name
'_cell_angle_alpha'
'_cell_angle_beta'
'_cell_angle_gamma'
_category cell
_type numb
_type_conditions esd
_enumeration_range 0.0:180.0
_enumeration_default 90.0
_definition
;
Unit-cell angles in degrees of the reported structure.
The values of _refln_index_h, *_k, *_l must correspond to the
cell defined by these values and _cell_length_a, *_b and *_c.
The values of _diffrn_refln_index_h, *_k, *_l may not corres-
pond to these values if a cell transformation took place
following the measurement of diffraction intensities. See also
_diffrn_reflns_transf_matrix_.
;
_name '_cell_formula_units_Z'
_category cell
_type numb
_enumeration_range 1:
_definition
;
The number of the formula units in the unit cell as specified
by _chemical_formula_structural, _chemical_formula_moiety or
_chemical_formula_sum.
;
loop_
_name
'_cell_length_a'
'_cell_length_b'
'_cell_length_c'
_category cell
_type numb
_type_conditions esd
_enumeration_range 0.0:
loop_
_units_extension
_units_description
_units_conversion
' '
'Angstroms'
*1.0
'_pm'
'picometres'
/100.
'_nm'
'nanometres'
*10.
_definition
;
Unit-cell lengths corresponding to the structure reported.
The values of _refln_index_h, *_k, *_l must correspond to the
cell defined by these values and _cell_angle_ values.
The values of _diffrn_refln_index_h, *_k, *_l may not corres-
pond to these values if a cell transformation took place
following the measurement of diffraction intensities. See also
_diffrn_reflns_transf_matrix_.
;
loop_
_name
'_cell_length_a'
'_cell_length_b'
'_cell_length_c'
_category cell
_type numb
_type_conditions esd
_enumeration_range 0.0:
loop_
_units_extension
_units_description
_units_conversion
' '
'Angstroms'
*1.0
'_pm'
'picometres'
/100.
'_nm'
'nanometres'
*10.
_definition
;
Unit-cell lengths corresponding to the structure reported.
The values of _refln_index_h, *_k, *_l must correspond to the
cell defined by these values and _cell_angle_ values.
The values of _diffrn_refln_index_h, *_k, *_l may not corres-
pond to these values if a cell transformation took place
following the measurement of diffraction intensities. See also
_diffrn_reflns_transf_matrix_.
;
loop_
_name
'_cell_length_a'
'_cell_length_b'
'_cell_length_c'
_category cell
_type numb
_type_conditions esd
_enumeration_range 0.0:
loop_
_units_extension
_units_description
_units_conversion
' '
'Angstroms'
*1.0
'_pm'
'picometres'
/100.
'_nm'
'nanometres'
*10.
_definition
;
Unit-cell lengths corresponding to the structure reported.
The values of _refln_index_h, *_k, *_l must correspond to the
cell defined by these values and _cell_angle_ values.
The values of _diffrn_refln_index_h, *_k, *_l may not corres-
pond to these values if a cell transformation took place
following the measurement of diffraction intensities. See also
_diffrn_reflns_transf_matrix_.
;
_name '_cell_measurement_[]'
_category dictionary_definition
_type null
loop_
_example
_example_detail
;
_cell_measurement_temperature 293
_cell_measurement_reflns_used 25
_cell_measurement_theta_min 25
_cell_measurement_theta_max 31
End of Example 1
;
;
Example 1 - based on data set TOZ of Willis, Beckwith & Tozer [(1991).
Acta Cryst. C47, 2276-2277].
;
_definition
;
Data items in the _cell_measurement_ category record details
about the measurement of the crystallographic cell parameters.
;
data_cell_measurement_pressure.
_name '_cell_measurement_pressure'
_category cell_measurement
_type numb
_type_conditions esd
loop_
_units_extension
_units_description
_units_conversion
' '
'kilopascals'
*1.0
'_GPa'
'gigapascals'
*1.0E+6
_definition
;
The pressure at which the unit-cell parameters were measured (not
the pressure used to synthesize the sample).
;
data_cell_measurement_radiation.
_name '_cell_measurement_radiation'
_category cell_measurement
_type char
loop_
_example
'neutron'
'Cu K\a'
'synchrotron'
_definition
;
Description of the radiation used to measure the unit-cell data.
See also _cell_measurement_wavelength.
;
data_cell_measurement_refln_[].
_name '_cell_measurement_refln_[]'
_category dictionary_definition
_type null
loop_
_example
_example_detail
;
End of Example 1
;
;
Example 1 - need example here
;
_definition
;
Data items in the _cell_measurement_refln_ category record
details about the reflections used in determination of the
crystallographic cell parameters.
The _cell_measurement_refln_ data items would in general be used
only for diffractometer data.
;
data_cell_measurement_refln_index_.
loop_ _name '_cell_measurement_refln_index_h' '_cell_measurement_refln_index_k' '_cell_measurement_refln_index_l' _category cell_measurement_refln _type numb _list yes _list_mandatory yes _definition ; Miller indices of a reflection used for unit cell measurements. ;
data_cell_measurement_refln_index_.
loop_ _name '_cell_measurement_refln_index_h' '_cell_measurement_refln_index_k' '_cell_measurement_refln_index_l' _category cell_measurement_refln _type numb _list yes _list_mandatory yes _definition ; Miller indices of a reflection used for unit cell measurements. ;
data_cell_measurement_refln_index_.
loop_ _name '_cell_measurement_refln_index_h' '_cell_measurement_refln_index_k' '_cell_measurement_refln_index_l' _category cell_measurement_refln _type numb _list yes _list_mandatory yes _definition ; Miller indices of a reflection used for unit cell measurements. ;
data_cell_measurement_refln_theta.
_name '_cell_measurement_refln_theta'
_category cell_measurement_refln
_type numb
_list yes
_list_reference _list_reference
_enumeration_range 0.0:90.0
_definition
;
Theta angle in degrees for the reflection used for unit-cell
measurement with the indices _cell_measurement_refln_index_.
;
data_cell_measurement_reflns_used.
_name '_cell_measurement_reflns_used'
_category cell_measurement
_type numb
_definition
;
The total number of reflections used to determine the unit cell.
These reflections may be specified as _cell_measurement_refln_
data items.
;
data_cell_measurement_temperature.
_name '_cell_measurement_temperature'
_category cell_measurement
_type numb
_type_conditions esd
_enumeration_range 0.0:
loop_
_units_extension
_units_description
_units_conversion
' '
'Kelvin'
+0
'_C'
'Celsius'
+273.0
_definition
;
The temperature at which the unit-cell parameters were measured
(not the temperature of synthesis).
;
loop_
_name
'_cell_measurement_theta_max'
'_cell_measurement_theta_min'
_category cell_measurement
_type numb
_enumeration_range 0.0:90.0
_definition
;
The maximum and minimum theta angles in degrees of reflections
used to measure the unit cell.
;
loop_
_name
'_cell_measurement_theta_max'
'_cell_measurement_theta_min'
_category cell_measurement
_type numb
_enumeration_range 0.0:90.0
_definition
;
The maximum and minimum theta angles in degrees of reflections
used to measure the unit cell.
;
data_cell_measurement_wavelength.
_name '_cell_measurement_wavelength'
_category cell_measurement
_type numb
_enumeration_range 0.0:
loop_
_units_extension
_units_description
_units_conversion
' '
'Angstroms'
*1.0
'_pm'
'picometres'
/100.
'_nm'
'nanometres'
*10.
_definition
;
The wavelength of the radiation used to measure the unit cell.
If this is not specified, the wavelength is assumed to be the
same as that given in _diffrn_radiation_wavelength.
;
_name '_cell_special_details'
_category cell
_type char
loop_
_example
'pseudo-orthorhombic'
'standard setting from 45 deg rotation around c'
_definition
;
A description of special aspects of the cell choice, noting
possible alternative settings.
;
_name '_cell_volume' _category cell _type numb _type_conditions esd _enumeration_range 0.0: loop_ _units_extension _units_description _units_conversion ' ' 'cubic Angstroms' *1.0 '_pm' 'cubic picometres' /1.0E+6 '_nm' 'cubic nanometres' *1000. _definition ; Volume calculated from _cell_length_ and _cell_angle_ values. ;
_name '_chemical_[]'
_category dictionary_definition
_type null
loop_
_example
_example_detail
;
_chemical_name_systematic
trans-3-Benzoyl-2-(tert-butyl)-4-(iso-butyl)-1,3-oxazolidin-5-one
;
;
Example 1 - based on data set TOZ of Willis, Beckwith & Tozer [(1991).
Acta Cryst. C47, 2276-2277].
;
_definition
;
Data items in the _chemical_ category record details about the
composition and chemical properties of the compounds. The
formula data items must agree with those that specify the
density, unit-cell and Z values.
;
data_chemical_compound_source.
_name '_chemical_compound_source'
_category chemical
_type char
loop_
_example
'From Norilsk (USSR)'
'Extracted from the bark of Cinchona Naturalis'
_definition
;
Description of the source of the compound under study, or of the
parent molecule if a simple derivative is studied. This includes
the place of discovery for minerals or the actual source of a
natural product.
;
_name '_chemical_conn_atom_[]'
_category dictionary_definition
_type null
loop_
_example
_example_detail
;
;
;
;
_definition
;
Data items in the _chemical_conn_ category record details about
the 2D chemical structure of the molecular species. They allow
a 2D chemical diagram to be reconstructed for use in a publica-
tion or in a database search for structural and substructural
relationships.
The chemical connectivity specification uses two related lists of
looped data. These are the _chemical_conn_atom_ list and the
_chemical_conn_bond_ list.
The _chemical_conn_atom_ data items provide information about the
chemical properties of the atoms in the structure. In cases
where crystallographic and molecular symmetry elements coincide
they must also contain symmetry-generated atoms, so that the
_chemical_conn_ data items will always describe a complete
chemical entity.
;
data_chemical_conn_atom_charge.
_name '_chemical_conn_atom_charge'
_category chemical_conn_atom
_type numb
_list yes
_list_reference '_chemical_conn_atom_type_symbol'
_enumeration_range -6:6
_enumeration_default 0
loop_
_example
_example_detail
1
'for an ammonium nitrogen'
-1
'for a chloride ion'
_definition
;
The net integer charge assigned to this atom. This is the
formal charge assignment normally found in chemical diagrams.
;
data_chemical_conn_atom_display_.
loop_
_name
'_chemical_conn_atom_display_x'
'_chemical_conn_atom_display_y'
_category chemical_conn_atom
_type numb
_list yes
_list_reference '_chemical_conn_atom_type_symbol'
_enumeration_range 0.0:1.0
_definition
;
The 2D Cartesian coordinates (x,y) of the position of this atom
in a recognizable chemical diagram. The coordinate origin is at
the lower left corner, the x axis is horizontal and the y axis is
vertical. The coordinates must lie in the range 0.0 to 1.0. These
coordinates can be obtained from projections of a suitable
uncluttered view of the molecular structure. If absent, values
will be assigned by the journals' or database staff.
;
data_chemical_conn_atom_display_.
loop_
_name
'_chemical_conn_atom_display_x'
'_chemical_conn_atom_display_y'
_category chemical_conn_atom
_type numb
_list yes
_list_reference '_chemical_conn_atom_type_symbol'
_enumeration_range 0.0:1.0
_definition
;
The 2D Cartesian coordinates (x,y) of the position of this atom
in a recognizable chemical diagram. The coordinate origin is at
the lower left corner, the x axis is horizontal and the y axis is
vertical. The coordinates must lie in the range 0.0 to 1.0. These
coordinates can be obtained from projections of a suitable
uncluttered view of the molecular structure. If absent, values
will be assigned by the journals' or database staff.
;
_name '_chemical_conn_atom_NCA' _category chemical_conn_atom _type numb _list yes _list_reference '_chemical_conn_atom_type_symbol' _enumeration_range 0: _definition ; The Number of Connected Atoms excluding terminal hydrogen atoms. ;
_name '_chemical_conn_atom_NH'
_category chemical_conn_atom
_type numb
_list yes
_list_reference '_chemical_conn_atom_type_symbol'
_enumeration_range 0:
_definition
;
The total Number of Hydrogen atoms attached to this atom,
regardless of whether they are included in the refinement or
the _atom_site_ list. This number will be the same as
_atom_site_attached_hydrogens only if none of the hydrogen
atoms appear in the _atom_site_ list.
;
data_chemical_conn_atom_number.
_name '_chemical_conn_atom_number'
_category chemical_conn_atom
_type numb
_list yes
loop_
_list_link_child
'_atom_site_chemical_conn_number'
'_chemical_conn_bond_atom_1'
'_chemical_conn_bond_atom_2'
_list_reference '_chemical_conn_atom_type_symbol'
_enumeration_range 1:
_definition
;
The chemical sequence number to be associated with this atom.
Within an _atom_site_ list this number must match with one of
the _atom_site_chemical_conn_number values.
;
data_chemical_conn_atom_type_symbol.
_name '_chemical_conn_atom_type_symbol'
_category chemical_conn_atom
_type char
_list yes
_list_mandatory yes
_definition
;
A code identifying the atom type. This code must match an
_atom_type_symbol code in the _atom_type_ list; or be a
recognizable element symbol.
;
_name '_chemical_conn_bond_[]'
_category dictionary_definition
_type null
loop_
_example
_example_detail
;
;
;
;
_definition
;
Data items in the _chemical_conn_ category record details about
the 2D chemical structure of the molecular species. They allow
a 2D chemical diagram to be reconstructed for use in a publica-
tion or in a database search for structural and substructural
relationships.
The chemical connectivity specification uses two related lists of
looped data. These are the _chemical_conn_atom_ list and the
_chemical_conn_bond_ list.
The _chemical_conn_bond_ data items specify the connections
between the atoms in the _chemical_conn_atom_ list and the nature
of the chemical bond between these atoms.
;
data_chemical_conn_bond_atom_.
loop_
_name
'_chemical_conn_bond_atom_1'
'_chemical_conn_bond_atom_2'
_category chemical_conn_bond
_type numb
_list yes
_list_link_parent '_chemical_conn_atom_number'
_enumeration_range 1:
_definition
;
Atom numbers which must match with chemical sequence numbers
specified as _chemical_conn_atom_number values. These link the
bond connection to the chemical numbering and atom sites.
;
data_chemical_conn_bond_atom_.
loop_
_name
'_chemical_conn_bond_atom_1'
'_chemical_conn_bond_atom_2'
_category chemical_conn_bond
_type numb
_list yes
_list_link_parent '_chemical_conn_atom_number'
_enumeration_range 1:
_definition
;
Atom numbers which must match with chemical sequence numbers
specified as _chemical_conn_atom_number values. These link the
bond connection to the chemical numbering and atom sites.
;
_name '_chemical_conn_bond_type'
_category chemical_conn_bond
_type char
_list yes
_list_reference _list_reference
loop_
_enumeration
_enumeration_detail
sing
'single bond'
doub
'double bond'
trip
'triple bond'
quad
'quadruple bond'
arom
'aromatic bond'
poly
'polymeric bond'
delo
'delocalized double bond'
pi
'pi bond'
_enumeration_default sing
_definition
;
The chemical bond type associated with the connection between
the two sites _chemical_conn_bond_atom_1 and *_2.
;
_name '_chemical_formula_[]'
_category dictionary_definition
_type null
loop_
_example
_example_detail
;
_chemical_formula_moiety 'C18 H25 N O3'
_chemical_formula_sum 'C18 H25 N O3'
_chemical_formula_weight 303.40
;
;
Example 1 - based on data set TOZ of Willis, Beckwith & Tozer [(1991).
Acta Cryst. C47, 2276-2277].
;
_definition
;
_chemical_formula_ items specify the composition and chemical
properties of the compound. The formula data items must agree
with those that specify the density, unit cell and Z values.
The following rules apply to the construction of the data items
_chemical_formula_analytical, *_structural and *_sum. For the
data item *_moiety the formula construction is broken up into
residues or moieties, i.e. groups of atoms that form a molecular
unit or molecular ion. The rules given below apply within each
moiety but different requirements apply to the way that moieties
are connected (see _chemical_formula_moiety).
1. Only recognized element symbols may be used.
2. Each element symbol is followed by a 'count' number. A count of
'1' may be omitted.
3. A space or parenthesis must separate each element symbol and
its count.
4. Where a group of elements is enclosed in parentheses, the
multiplier for the group must follow the closing parentheses.
That is, all element and group multipliers are assumed to be
printed as subscripted numbers. [An exception to this rule
exists for *_moiety formulae where pre- and post-multipliers
are permitted for molecular units].
5. Unless the elements are ordered in a manner that corresponds to
their chemical structure, as in _chemical_formula_structural,
the order of the elements within any group or moiety should be:
C, H followed by the other elements in alphabetical order of
their symbol. This is the 'Hill' system used by Chemical
Abstracts. This ordering is used in _chemical_formula_moiety
and _chemical_formula_sum.
;
data_chemical_formula_analytical.
_name '_chemical_formula_analytical'
_category chemical_formula
_type char
_example 'Fe2.45(2) Ni1.60(3) S4'
_definition
;
Formula determined by standard chemical analysis including trace
elements. See _chemical_formula_appendix for rules for writing
chemical formulae. Parentheses are used only for e.s.d.'s.
;
_name '_chemical_formula_moiety'
_category chemical_formula
_type char
loop_
_example
'C7 H4 Cl Hg N O3 S'
'C12 H17 N4 O S 1+, C6 H2 N3 O7 1-'
'C12 H16 N2 O6, 5(H2 O1)'
"(Cd 2+)3, (C6 N6 Cr 3-)2, 2(H2 O)"
_definition
;
Formula with each discrete bonded residue or ion shown as a
separate moiety. See above _chemical_formula_appendix for rules
for writing chemical formulae. In addition to the general
formulae requirements, the following rules apply:
1. Moieties are separated by commas ','.
2. The order of elements within a moiety follows general rule
5 in _chemical_formula_appendix.
3. Parentheses are not used within moieties but may surround
a moiety. Parentheses may not be nested.
4. Charges should be placed at the end of the moiety. The
charge '+' or '-' may be preceded by a numerical multiplier
and should be separated from the last (element symbol +
count) by a space. Pre- or post-multipliers may be used for
individual moieties.
;
data_chemical_formula_structural.
_name '_chemical_formula_structural'
_category chemical_formula
_type char
loop_
_example
'Ca ((Cl O3)2 O)2 (H2 O)6'
'(Pt (N H3)2 (C5 H7 N3 O)2) (Cl O4)2'
_definition
;
See _chemical_formula_appendix for the rules for writing chemical
formulae for inorganics, organometallics, metal complexes etc.,
in which bonded groups are preserved as discrete entities within
parentheses, with post-multipliers as required. The order of the
elements should give as much information as possible about the
chemical structure. Parentheses may be used and nested as
required. This formula should correspond to the structure as
actually reported, i.e. trace elements not included in atom type
and atom site data should not be included in this formula (see
also _chemical_formula_analytical).
;
_name '_chemical_formula_sum'
_category chemical_formula
_type char
loop_
_example
'C18 H19 N7 O8 S'
_definition
;
See _chemical_formula_appendix for the rules for writing chemical
formulae in which all discrete bonded residues and ions are
summed over the constituent elements, following the ordering
given in general rule 5 in _chemical_formula_appendix.
Parentheses are not normally used.
;
_name '_chemical_formula_weight'
_category chemical_formula
_type numb
_enumeration_range 1.0:
_definition
;
Formula mass in daltons. This mass should correspond to the
formulae given under _chemical_formula_structural, *_moiety or
*_sum and, together with the Z value and cell parameters, should
yield the density given as _exptl_crystal_density_diffrn.
;
data_chemical_formula_weight_meas.
_name '_chemical_formula_weight_meas' _category chemical_formula _type numb _enumeration_range 1.0: _definition ; Formula mass in daltons measured by a non-diffraction experiment. ;
_name '_chemical_melting_point' _category chemical _type numb _enumeration_range 0.0: loop_ _units_extension _units_description _units_conversion ' ' 'Kelvin' +0 '_C' 'Celsius' +273.0 _definition ; The melting point of the crystal. ;
_name '_chemical_name_common' _category chemical _type char _example '1-bromoestradiol' _definition ; Trivial name by which compound is commonly known. ;
_name '_chemical_name_mineral'
_category chemical
_type char
_example chalcopyrite
_definition
;
Mineral name accepted by the International Mineralogical
Association. Use only for natural minerals. See also
_chemical_compound_source.
;
data_chemical_name_structure_type.
_name '_chemical_name_structure_type'
_category chemical
_type char
loop_
_example
perovskite
sphalerite
A15
_definition
;
Commonly used structure-type name. Usually only applied to
minerals or inorganic compounds.
;
data_chemical_name_systematic.
_name '_chemical_name_systematic' _category chemical _type char _example '1-bromoestra-1,3,5(10)-triene-3,17\b-diol' _definition ; IUPAC or Chemical Abstracts full name of compound. ;
_name '_citation_[]'
_category dictionary_definition
_type null
loop_
_example
_example_detail
;
loop_
_citation_id
_citation_coordinate_linkage
_citation_title
_citation_country
_citation_page_first
_citation_page_last
_citation_year
_citation_journal_abbrev
_citation_journal_volume
_citation_journal_issue
_citation_journal_coden_ASTM
_citation_journal_coden_ISSN
_citation_journal_coden_PDB
_citation_book_title
_citation_book_publisher
_citation_book_coden_ISBN
_citation_special_details
primary yes
; Crystallographic analysis of a complex between human immunodeficiency
virus type 1 protease and acetyl-pepstatin at 2.0-Angstroms resolution.
;
US 14209 14219 1990 'J. Biol. Chem.' 265 .
HBCHA3 0021-9258 071 . . .
; The publication that directly relates to this coordinate set.
;
2 no
; Three-dimensional structure of aspartyl-protease from human
immunodeficiency virus HIV-1.
;
UK 615 619 1989 'Nature' 337 .
NATUAS 0028-0836 006 . . .
; Determination of the structure of the unliganded enzyme.
;
3 no
; Crystallization of the aspartylprotease from human immunodeficiency virus,
HIV-1.
;
US 1919 1921 1989 'J. Biol. Chem.' 264 .
HBCHA3 0021-9258 071 . . .
; Crystallization of the unliganded enzyme.
;
4 no
; Human immunodeficiency virus protease. Bacterial expression and
characterization of the purified aspartic protease.
;
US 2307 2312 1989 'J. Biol. Chem.' 264 .
HBCHA3 0021-9258 071 . . .
; Expression and purification of the enzyme.
;
;
;
Example 1 - based on PDB entry 5HVP and/or laboratory records for the
structure corresponding to PDB entry 5HVP
;
_definition
;
Data items in the _citation_ category record details about the
literature cited relevant to the contents of the CIF.
;
_name '_citation_abstract'
_category citation
_type char
_list yes
_list_reference '_citation_id'
_definition
;
Abstract for the citation. This will be used most when the
citation is extracted from a bibliographic database that
contains full text or abstract information.
;
_name '_citation_author_[]'
_category dictionary_definition
_type null
loop_
_example
_example_detail
;
loop_
_citation_author_citation_id
_citation_author_name
primary 'Fitzgerald, P.M.D.'
primary 'McKeever, B.M.'
primary 'Van Middlesworth, J.F.'
primary 'Springer, J.P.'
primary 'Heimbach, J.C.'
primary 'Leu, C.-T.'
primary 'Herber, W.K.'
primary 'Dixon, R.A.F.'
primary 'Darke, P.L.'
2 'Navia, M.A.'
2 'Fitzgerald, P.M.D.'
2 'McKeever, B.M.'
2 'Leu, C.-T.'
2 'Heimbach, J.C.'
2 'Herber, W.K.'
2 'Sigal, I.S.'
2 'Darke, P.L.'
2 'Springer, J.P.'
3 'McKeever, B.M.'
3 'Navia, M.A.'
3 'Fitzgerald, P.M.D.'
3 'Springer, J.P.'
3 'Leu, C.-T.'
3 'Heimbach, J.C.'
3 'Herber, W.K.'
3 'Sigal, I.S.'
3 'Darke, P.L.'
4 'Darke, P.L.'
4 'Leu, C.-T.'
4 'Davis, L.J.'
4 'Heimbach, J.C.'
4 'Diehl, R.E.'
4 'Hill, W.S.'
4 'Dixon, R.A.F.'
4 'Sigal, I.S.'
;
;
Example 1 - based on PDB entry 5HVP and/or laboratory records for the
structure corresponding to PDB entry 5HVP
;
_definition
;
Data items in the _citation_author_ category record details
about the authors associated with the citations in the
_citation_ list.
;
data_citation_author_citation_id.
_name '_citation_author_citation_id'
_category citation_author
_type char
_list yes
_list_mandatory yes
_list_link_parent '_citation_id'
_definition
;
The value of _citation_author_citation_id must match an id
specified by _citation_id in the _citation_ list.
;
_name '_citation_author_name'
_category citation_author
_type char
_list yes
_list_mandatory yes
loop_
_example
'Bleary, Percival R.'
"O'Neil, F.K."
'Van den Bossche, G.'
'Yang, D.-L.'
'Simonov, Yu.A'
_definition
;
Name of an author of the citation; relevant for both journal
articles and book chapters.
The family name(s) followed by a comma, precedes the first
name(s) or initial(s).
;
data_citation_book_coden_ISBN.
_name '_citation_book_coden_ISBN'
_category citation
_type char
_list yes
_list_reference '_citation_id'
_definition
;
The International Standard Book Number (ISBN) code assigned to
the book cited; relevant for book chapters.
;
_name '_citation_book_publisher'
_category citation
_type char
_list yes
_list_reference '_citation_id'
_example 'John Wiley and Sons, New York'
_definition
;
The name and location of the publisher of the citation; relevant
for book chapters.
;
_name '_citation_book_title'
_category citation
_type char
_list yes
_list_reference '_citation_id'
_definition
;
The title of the book in which the citation appeared; relevant
for book chapters.
;
data_citation_coordinate_linkage.
_name '_citation_coordinate_linkage'
_category citation
_type char
_list yes
_list_reference '_citation_id'
loop_
_enumeration
yes
no
_definition
;
_citation_coordinate_linkage states whether or not this citation
is concerned with precisely the set of coordinates given in the
CIF. If, for instance, the publication described the same
structure, but the coordinates had undergone further refinement
prior to creation of the CIF, the value of this data item would
be no.
;
_name '_citation_country'
_category citation
_type char
_list yes
_list_reference '_citation_id'
_definition
;
The country of publication; relevant for both journal articles
and book chapters.
;
_name '_citation_editor_[]'
_category dictionary_definition
_type null
loop_
_example
_example_detail
;
loop_
_citation_editor_citation_id
_citation_editor_name
5 'McKeever, B.M.'
5 'Navia, M.A.'
5 'Fitzgerald, P.M.D.'
5 'Springer, J.P.'
;
;
Example 1 - example is completely hypothetical
;
_definition
;
Data items in the _citation_editor_ category record details
about the editor associated with book chapter citations in
the _citation_ list.
;
data_citation_editor_citation_id.
_name '_citation_editor_citation_id'
_category citation_editor
_type char
_list yes
_list_mandatory yes
_list_link_parent '_citation_id'
_definition
;
The value of _citation_editor_citation_id must match an id
specified by _citation_id in the _citation_ list.
;
_name '_citation_editor_name'
_category citation_editor
_type char
_list yes
_list_mandatory yes
loop_
_example
'Bleary, Percival R.'
"O'Neil, F.K."
'Van den Bossche, G.'
'Yang, D.-L.'
'Simonov, Yu.A'
_definition
;
Names of an editor of the citation; relevant for book chapters.
The family name(s) followed by a comma, precedes the first
name(s) or initial(s).
;
_name '_citation_id'
_category citation
_type char
_list yes
_list_mandatory yes
loop_
_list_link_child
'_citation_author_citation_id'
'_citation_editor_citation_id'
loop_
_example
primary
1
2
3
_definition
;
The value of _citation_id must uniquely identify a record in the
_citation_ list.
The _citation_id 'primary' should be used to indicate the
citation that the author(s) of the CIF consider to be the most
pertinent to the contents of the CIF.
Note that this item need not be a number; it can be any unique
identifier.
;
_name '_citation_journal_abbrev'
_category citation
_type char
_list yes
_list_reference '_citation_id'
_example 'J. Mol. Biol.'
_definition
;
Abbreviated name of the journal cited; abbreviations are
according to the rules of ??
;
data_citation_journal_coden_ASTM.
_name '_citation_journal_coden_ASTM'
_category citation
_type char
_list yes
_list_reference '_citation_id'
_definition
;
The American Society for Testing of Materials (ASTM) code
assigned to the journal cited; relevant for journal articles.
;
data_citation_journal_coden_ISSN.
_name '_citation_journal_coden_ISSN'
_category citation
_type char
_list yes
_list_reference '_citation_id'
_definition
;
The International Standard Serial Number (ISSN) code assigned to
the journal cited; relevant for journal articles.
;
data_citation_journal_coden_PDB.
_name '_citation_journal_coden_PDB'
_category citation
_type char
_list yes
_list_reference '_citation_id'
_example '070'
_definition
;
The Protein Data Bank (PDB) code assigned to the journal cited;
relevant for journal articles.
;
_name '_citation_journal_full' _category citation _type char _list yes _list_reference '_citation_id' _example 'Journal of Molecular Biology' _definition ; Full name of the journal cited; relevant for journal articles. ;
_name '_citation_journal_issue'
_category citation
_type char
_list yes
_list_reference '_citation_id'
_example 2
_definition
;
Issue number of the journal cited; relevant for journal
articles.
;
_name '_citation_journal_volume'
_category citation
_type char
_list yes
_list_reference '_citation_id'
_example 174
_definition
;
Volume number of the journal cited; relevant for journal
articles.
;
_name '_citation_language' _category citation _type char _list yes _list_reference '_citation_id' _example german _definition ; Language in which the citation appears. ;
_name '_citation_Medline_AN'
_category citation
_type numb
_list yes
_list_reference '_citation_id'
_enumeration_range 1:
_example 89064067
_definition
;
Ascession number used by Medline to categorize a specific
bibliographic entry.
;
loop_
_name
'_citation_page_first'
'_citation_page_last'
_category citation
_type char
_list yes
_list_reference '_citation_id'
_definition
;
The first and last pages of the citation; relevant for journal
articles and book chapters.
;
loop_
_name
'_citation_page_first'
'_citation_page_last'
_category citation
_type char
_list yes
_list_reference '_citation_id'
_definition
;
The first and last pages of the citation; relevant for journal
articles and book chapters.
;
data_citation_special_details.
_name '_citation_special_details'
_category citation
_type char
_list yes
_list_reference '_citation_id'
loop_
_example
;
citation relates to this precise coordinate set
;
;
citation relates to earlier low-resolution structure
;
;
citation relates to further refinement of structure
reported in citation 2
;
_definition
;
A description of special aspects that describe the relationship
of the contents of the CIF to the literature item cited.
;
_name '_citation_title'
_category citation
_type char
_list yes
_list_reference '_citation_id'
_example
;
Structure of Blah-Blah at 2.1 \%Angstr\"om Resolution.
;
_definition
;
The title of the citation; relevant for both journal articles
and book chapters.
;
_name '_citation_year'
_category citation
_type numb
_list yes
_list_reference '_citation_id'
_example 1984
_definition
;
The year of the citation; relevant for both journal articles
and book chapters.
;
loop_
_name
'_computing_cell_refinement'
'_computing_data_collection'
'_computing_data_reduction'
'_computing_phasing_averaging'
'_computing_phasing_MIR'
'_computing_phasing_MR'
'_computing_phasing_MAD'
'_computing_molecular_graphics'
'_computing_publication_material'
'_computing_structure_refinement'
'_computing_structure_solution'
_category computing
_type char
loop_
_example
'CAD4 (Enraf Nonius)'
'DIFDAT, SORTRF, ADDREF (XTAL3.0, 1990)'
'FRODO (Jones, 1986) & ORTEP (Johnson, 1965)'
'CRYSTALS (Watkin, 1988)'
'SHELX85 (Sheldrick, 1985)'
'MERLOT (Fitzgerald, 1988)'
'X-PLOR (Brunger, 198?)'
_definition
;
Software used in the processing of this data. Give the program
or package name and a brief reference.
;
loop_
_name
'_computing_cell_refinement'
'_computing_data_collection'
'_computing_data_reduction'
'_computing_phasing_averaging'
'_computing_phasing_MIR'
'_computing_phasing_MR'
'_computing_phasing_MAD'
'_computing_molecular_graphics'
'_computing_publication_material'
'_computing_structure_refinement'
'_computing_structure_solution'
_category computing
_type char
loop_
_example
'CAD4 (Enraf Nonius)'
'DIFDAT, SORTRF, ADDREF (XTAL3.0, 1990)'
'FRODO (Jones, 1986) & ORTEP (Johnson, 1965)'
'CRYSTALS (Watkin, 1988)'
'SHELX85 (Sheldrick, 1985)'
'MERLOT (Fitzgerald, 1988)'
'X-PLOR (Brunger, 198?)'
_definition
;
Software used in the processing of this data. Give the program
or package name and a brief reference.
;
loop_
_name
'_computing_cell_refinement'
'_computing_data_collection'
'_computing_data_reduction'
'_computing_phasing_averaging'
'_computing_phasing_MIR'
'_computing_phasing_MR'
'_computing_phasing_MAD'
'_computing_molecular_graphics'
'_computing_publication_material'
'_computing_structure_refinement'
'_computing_structure_solution'
_category computing
_type char
loop_
_example
'CAD4 (Enraf Nonius)'
'DIFDAT, SORTRF, ADDREF (XTAL3.0, 1990)'
'FRODO (Jones, 1986) & ORTEP (Johnson, 1965)'
'CRYSTALS (Watkin, 1988)'
'SHELX85 (Sheldrick, 1985)'
'MERLOT (Fitzgerald, 1988)'
'X-PLOR (Brunger, 198?)'
_definition
;
Software used in the processing of this data. Give the program
or package name and a brief reference.
;
loop_
_name
'_computing_cell_refinement'
'_computing_data_collection'
'_computing_data_reduction'
'_computing_phasing_averaging'
'_computing_phasing_MIR'
'_computing_phasing_MR'
'_computing_phasing_MAD'
'_computing_molecular_graphics'
'_computing_publication_material'
'_computing_structure_refinement'
'_computing_structure_solution'
_category computing
_type char
loop_
_example
'CAD4 (Enraf Nonius)'
'DIFDAT, SORTRF, ADDREF (XTAL3.0, 1990)'
'FRODO (Jones, 1986) & ORTEP (Johnson, 1965)'
'CRYSTALS (Watkin, 1988)'
'SHELX85 (Sheldrick, 1985)'
'MERLOT (Fitzgerald, 1988)'
'X-PLOR (Brunger, 198?)'
_definition
;
Software used in the processing of this data. Give the program
or package name and a brief reference.
;
loop_
_name
'_computing_cell_refinement'
'_computing_data_collection'
'_computing_data_reduction'
'_computing_phasing_averaging'
'_computing_phasing_MIR'
'_computing_phasing_MR'
'_computing_phasing_MAD'
'_computing_molecular_graphics'
'_computing_publication_material'
'_computing_structure_refinement'
'_computing_structure_solution'
_category computing
_type char
loop_
_example
'CAD4 (Enraf Nonius)'
'DIFDAT, SORTRF, ADDREF (XTAL3.0, 1990)'
'FRODO (Jones, 1986) & ORTEP (Johnson, 1965)'
'CRYSTALS (Watkin, 1988)'
'SHELX85 (Sheldrick, 1985)'
'MERLOT (Fitzgerald, 1988)'
'X-PLOR (Brunger, 198?)'
_definition
;
Software used in the processing of this data. Give the program
or package name and a brief reference.
;
loop_
_name
'_computing_cell_refinement'
'_computing_data_collection'
'_computing_data_reduction'
'_computing_phasing_averaging'
'_computing_phasing_MIR'
'_computing_phasing_MR'
'_computing_phasing_MAD'
'_computing_molecular_graphics'
'_computing_publication_material'
'_computing_structure_refinement'
'_computing_structure_solution'
_category computing
_type char
loop_
_example
'CAD4 (Enraf Nonius)'
'DIFDAT, SORTRF, ADDREF (XTAL3.0, 1990)'
'FRODO (Jones, 1986) & ORTEP (Johnson, 1965)'
'CRYSTALS (Watkin, 1988)'
'SHELX85 (Sheldrick, 1985)'
'MERLOT (Fitzgerald, 1988)'
'X-PLOR (Brunger, 198?)'
_definition
;
Software used in the processing of this data. Give the program
or package name and a brief reference.
;
loop_
_name
'_computing_cell_refinement'
'_computing_data_collection'
'_computing_data_reduction'
'_computing_phasing_averaging'
'_computing_phasing_MIR'
'_computing_phasing_MR'
'_computing_phasing_MAD'
'_computing_molecular_graphics'
'_computing_publication_material'
'_computing_structure_refinement'
'_computing_structure_solution'
_category computing
_type char
loop_
_example
'CAD4 (Enraf Nonius)'
'DIFDAT, SORTRF, ADDREF (XTAL3.0, 1990)'
'FRODO (Jones, 1986) & ORTEP (Johnson, 1965)'
'CRYSTALS (Watkin, 1988)'
'SHELX85 (Sheldrick, 1985)'
'MERLOT (Fitzgerald, 1988)'
'X-PLOR (Brunger, 198?)'
_definition
;
Software used in the processing of this data. Give the program
or package name and a brief reference.
;
loop_
_name
'_computing_cell_refinement'
'_computing_data_collection'
'_computing_data_reduction'
'_computing_phasing_averaging'
'_computing_phasing_MIR'
'_computing_phasing_MR'
'_computing_phasing_MAD'
'_computing_molecular_graphics'
'_computing_publication_material'
'_computing_structure_refinement'
'_computing_structure_solution'
_category computing
_type char
loop_
_example
'CAD4 (Enraf Nonius)'
'DIFDAT, SORTRF, ADDREF (XTAL3.0, 1990)'
'FRODO (Jones, 1986) & ORTEP (Johnson, 1965)'
'CRYSTALS (Watkin, 1988)'
'SHELX85 (Sheldrick, 1985)'
'MERLOT (Fitzgerald, 1988)'
'X-PLOR (Brunger, 198?)'
_definition
;
Software used in the processing of this data. Give the program
or package name and a brief reference.
;
loop_
_name
'_computing_cell_refinement'
'_computing_data_collection'
'_computing_data_reduction'
'_computing_phasing_averaging'
'_computing_phasing_MIR'
'_computing_phasing_MR'
'_computing_phasing_MAD'
'_computing_molecular_graphics'
'_computing_publication_material'
'_computing_structure_refinement'
'_computing_structure_solution'
_category computing
_type char
loop_
_example
'CAD4 (Enraf Nonius)'
'DIFDAT, SORTRF, ADDREF (XTAL3.0, 1990)'
'FRODO (Jones, 1986) & ORTEP (Johnson, 1965)'
'CRYSTALS (Watkin, 1988)'
'SHELX85 (Sheldrick, 1985)'
'MERLOT (Fitzgerald, 1988)'
'X-PLOR (Brunger, 198?)'
_definition
;
Software used in the processing of this data. Give the program
or package name and a brief reference.
;
loop_
_name
'_computing_cell_refinement'
'_computing_data_collection'
'_computing_data_reduction'
'_computing_phasing_averaging'
'_computing_phasing_MIR'
'_computing_phasing_MR'
'_computing_phasing_MAD'
'_computing_molecular_graphics'
'_computing_publication_material'
'_computing_structure_refinement'
'_computing_structure_solution'
_category computing
_type char
loop_
_example
'CAD4 (Enraf Nonius)'
'DIFDAT, SORTRF, ADDREF (XTAL3.0, 1990)'
'FRODO (Jones, 1986) & ORTEP (Johnson, 1965)'
'CRYSTALS (Watkin, 1988)'
'SHELX85 (Sheldrick, 1985)'
'MERLOT (Fitzgerald, 1988)'
'X-PLOR (Brunger, 198?)'
_definition
;
Software used in the processing of this data. Give the program
or package name and a brief reference.
;
loop_
_name
'_computing_cell_refinement'
'_computing_data_collection'
'_computing_data_reduction'
'_computing_phasing_averaging'
'_computing_phasing_MIR'
'_computing_phasing_MR'
'_computing_phasing_MAD'
'_computing_molecular_graphics'
'_computing_publication_material'
'_computing_structure_refinement'
'_computing_structure_solution'
_category computing
_type char
loop_
_example
'CAD4 (Enraf Nonius)'
'DIFDAT, SORTRF, ADDREF (XTAL3.0, 1990)'
'FRODO (Jones, 1986) & ORTEP (Johnson, 1965)'
'CRYSTALS (Watkin, 1988)'
'SHELX85 (Sheldrick, 1985)'
'MERLOT (Fitzgerald, 1988)'
'X-PLOR (Brunger, 198?)'
_definition
;
Software used in the processing of this data. Give the program
or package name and a brief reference.
;
_name '_computing_[]'
_category dictionary_definition
_type null
loop_
_example
_example_detail
;
_computing_data_collection 'Philips PW1100/20 software 1976'
_computing_cell_refinement 'LATCON (Xtal: Schwarzenbach & King)'
_computing_data_reduction
'pwredu (McLaughlin) ADDREF SORTRF (Xtal)'
_computing_structure_solution 'SHELXS86 (Sheldrick)'
_computing_structure_refinement
'SHELX76 (Sheldrick) CRYLSQ (Xtal: Olthof)'
_computing_publication_material 'BONDLA CIFIO (Xtal: Hall)'
;
;
Example 1 - based on data set TOZ of Willis, Beckwith & Tozer [(1991).
Acta Cryst. C47, 2276-2277].
;
_definition
;
Data items in the _computing_ category record details about the
computer programs used in the crystal structure analysis.
;
_name '_database_[]'
_category dictionary_definition
_type null
loop_
_example
_example_detail
;
End of Example 1
;
;
Example 1 -
;
_definition
;
Data items in the _database_ category record details about the
database identifiers of the CIF.
These data items are assigned by database managers and should
only appear in a CIF if they originate from that source.
;
loop_
_name
'_database_code_CAS'
'_database_code_CSD'
'_database_code_ICSD'
'_database_code_MDF'
'_database_code_NDB'
'_database_code_NBS'
'_database_code_PDB'
'_database_code_PDF'
_category database
_type char
_definition
;
The codes are assigned by databases: Chemical Abstracts;
Cambridge Structural (organic and metal-organic compounds);
Inorganic Crystal Structure; Metals Data File (metal structures);
NDB (Nucleic Acids Database); NBS (NIST) Crystal Data Database
(lattice parameters); PDB (Protein Data Bank) and the
Powder Diffraction File (JCPDS/ICDD).
;
loop_
_name
'_database_code_CAS'
'_database_code_CSD'
'_database_code_ICSD'
'_database_code_MDF'
'_database_code_NDB'
'_database_code_NBS'
'_database_code_PDB'
'_database_code_PDF'
_category database
_type char
_definition
;
The codes are assigned by databases: Chemical Abstracts;
Cambridge Structural (organic and metal-organic compounds);
Inorganic Crystal Structure; Metals Data File (metal structures);
NDB (Nucleic Acids Database); NBS (NIST) Crystal Data Database
(lattice parameters); PDB (Protein Data Bank) and the
Powder Diffraction File (JCPDS/ICDD).
;
loop_
_name
'_database_code_CAS'
'_database_code_CSD'
'_database_code_ICSD'
'_database_code_MDF'
'_database_code_NDB'
'_database_code_NBS'
'_database_code_PDB'
'_database_code_PDF'
_category database
_type char
_definition
;
The codes are assigned by databases: Chemical Abstracts;
Cambridge Structural (organic and metal-organic compounds);
Inorganic Crystal Structure; Metals Data File (metal structures);
NDB (Nucleic Acids Database); NBS (NIST) Crystal Data Database
(lattice parameters); PDB (Protein Data Bank) and the
Powder Diffraction File (JCPDS/ICDD).
;
loop_
_name
'_database_code_CAS'
'_database_code_CSD'
'_database_code_ICSD'
'_database_code_MDF'
'_database_code_NDB'
'_database_code_NBS'
'_database_code_PDB'
'_database_code_PDF'
_category database
_type char
_definition
;
The codes are assigned by databases: Chemical Abstracts;
Cambridge Structural (organic and metal-organic compounds);
Inorganic Crystal Structure; Metals Data File (metal structures);
NDB (Nucleic Acids Database); NBS (NIST) Crystal Data Database
(lattice parameters); PDB (Protein Data Bank) and the
Powder Diffraction File (JCPDS/ICDD).
;
loop_
_name
'_database_code_CAS'
'_database_code_CSD'
'_database_code_ICSD'
'_database_code_MDF'
'_database_code_NDB'
'_database_code_NBS'
'_database_code_PDB'
'_database_code_PDF'
_category database
_type char
_definition
;
The codes are assigned by databases: Chemical Abstracts;
Cambridge Structural (organic and metal-organic compounds);
Inorganic Crystal Structure; Metals Data File (metal structures);
NDB (Nucleic Acids Database); NBS (NIST) Crystal Data Database
(lattice parameters); PDB (Protein Data Bank) and the
Powder Diffraction File (JCPDS/ICDD).
;
loop_
_name
'_database_code_CAS'
'_database_code_CSD'
'_database_code_ICSD'
'_database_code_MDF'
'_database_code_NDB'
'_database_code_NBS'
'_database_code_PDB'
'_database_code_PDF'
_category database
_type char
_definition
;
The codes are assigned by databases: Chemical Abstracts;
Cambridge Structural (organic and metal-organic compounds);
Inorganic Crystal Structure; Metals Data File (metal structures);
NDB (Nucleic Acids Database); NBS (NIST) Crystal Data Database
(lattice parameters); PDB (Protein Data Bank) and the
Powder Diffraction File (JCPDS/ICDD).
;
loop_
_name
'_database_code_CAS'
'_database_code_CSD'
'_database_code_ICSD'
'_database_code_MDF'
'_database_code_NDB'
'_database_code_NBS'
'_database_code_PDB'
'_database_code_PDF'
_category database
_type char
_definition
;
The codes are assigned by databases: Chemical Abstracts;
Cambridge Structural (organic and metal-organic compounds);
Inorganic Crystal Structure; Metals Data File (metal structures);
NDB (Nucleic Acids Database); NBS (NIST) Crystal Data Database
(lattice parameters); PDB (Protein Data Bank) and the
Powder Diffraction File (JCPDS/ICDD).
;
loop_
_name
'_database_code_CAS'
'_database_code_CSD'
'_database_code_ICSD'
'_database_code_MDF'
'_database_code_NDB'
'_database_code_NBS'
'_database_code_PDB'
'_database_code_PDF'
_category database
_type char
_definition
;
The codes are assigned by databases: Chemical Abstracts;
Cambridge Structural (organic and metal-organic compounds);
Inorganic Crystal Structure; Metals Data File (metal structures);
NDB (Nucleic Acids Database); NBS (NIST) Crystal Data Database
(lattice parameters); PDB (Protein Data Bank) and the
Powder Diffraction File (JCPDS/ICDD).
;
loop_
_name
'_database_journal_ASTM'
'_database_journal_CSD'
_category database
_type char
_definition
;
The ASTM coden for a journal as given in the Chemical Source List
and the journal code used in the Cambridge Structural Database.
;
loop_
_name
'_database_journal_ASTM'
'_database_journal_CSD'
_category database
_type char
_definition
;
The ASTM coden for a journal as given in the Chemical Source List
and the journal code used in the Cambridge Structural Database.
;
_name '_diffrn_[]'
_category dictionary_definition
_type null
loop_
_example
_example_detail
;
_diffrn_special_details
;
\q scan width (1.0 + 0.14tan\q)\%, \q scan rate 1.2\% per min.
Background counts for 5 sec on each side every scan.
;
_diffrn_ambient_temperature 293
;
;
Example 1 - based on data set TOZ of Willis, Beckwith & Tozer [(1991).
Acta Cryst. C47, 2276-2277].
;
_definition
;
Data items in the _diffrn_ category record details about the
diffraction data and its measurement.
;
data_diffrn_ambient_environment.
_name '_diffrn_ambient_environment' _category diffrn _type char _definition ; The gas or liquid surrounding the sample, if not air or vacuum. ;
_name '_diffrn_ambient_pressure' _category diffrn _type numb _type_conditions esd _enumeration_range 0.0: loop_ _units_extension _units_description _units_conversion ' ' 'kilopascals' *1.0 '_GPa' 'gigapascals' *1.0E+6 _definition ; The pressure at which the diffraction data were measured. ;
data_diffrn_ambient_temperature.
_name '_diffrn_ambient_temperature' _category diffrn _type numb _type_conditions esd _enumeration_range 0.0: loop_ _units_extension _units_description _units_conversion ' ' 'Kelvin' +0 '_C' 'Celsius' +273.0 _definition ; The mean temperature at which the diffraction data were measured. ;
_name '_diffrn_attenuator_[]'
_category dictionary_definition
_type null
loop_
_example
_example_detail
;
loop_
_diffrn_attenuator_code
_diffrn_attenuator_scale 1 16.976
;
;
Example 1 - based on data set TOZ of Willis, Beckwith & Tozer [(1991).
Acta Cryst. C47, 2276-2277].
;
_definition
;
Data items in the _diffrn_attenuator_ category record details
about the diffraction attenuator scales employed.
;
_name '_diffrn_attenuator_code'
_category diffrn_attenuator
_type char
_list yes
_list_mandatory yes
_definition
;
A code associated with a particular attenuator setting. This code
is referenced by the _diffrn_refln_attenuator_code which is
stored with the diffraction data. See _diffrn_attenuator_scale.
;
_name '_diffrn_attenuator_scale'
_category diffrn_attenuator
_type numb
_list yes
_list_reference '_diffrn_attenuator_code'
_enumeration_range 1.0:
_definition
;
The intensity scale associated with a particular attenuator
setting identified by _diffrn_attenuator_code.
;
_name '_diffrn_crystal_support'
_category diffrn
_type char
loop_
_example
'glass capillary'
'quartz capillary'
'fiber'
'metal loop'
_definition
;
The physical device used to support the crystal during data
collection.
;
data_diffrn_crystal_treatment.
_name '_diffrn_crystal_treatment'
_category diffrn
_type char
loop_
_example
'equilibrated in hutch for 24 hours'
'flash frozen in liquid nitrogen'
'slow cooled with direct air stream'
_definition
;
Remarks about how the crystal was treated prior to data
collection. Particularly relevant when data were measured at
low temperature.
;
_name '_diffrn_measurement_[]'
_category dictionary_definition
_type null
loop_
_example
_example_detail
;
_diffrn_measurement_device 'Philips PW1100/20 diffractometer'
_diffrn_measurement_method \q/2\q
;
;
Example 1 - based on data set TOZ of Willis, Beckwith & Tozer [(1991).
Acta Cryst. C47, 2276-2277].
;
_definition
;
Data items in the _diffrn_measurement_ category record details
about the device used to orient and/or position the crystal
during data measurement and the manner in which the diffraction
data were measured.
;
data_diffrn_measurement_details.
_name '_diffrn_measurement_details'
_category diffrn_measurement
_type char
_example
;
440 frames, 0.20 degrees, 150 sec, detector distance 12 cm,
detector angle 22.5 degrees
;
_definition
;
A description of special aspects of the data measurement.
;
data_diffrn_measurement_device.
_name '_diffrn_measurement_device'
_category diffrn_measurement
_type char
_example 'Gandolfi 114mm powder camera'
_definition
;
Description of the diffractometer or camera used to measure the
diffraction intensities.
;
data_diffrn_measurement_method.
_name '_diffrn_measurement_method' _category diffrn_measurement _type char _example 'profile data from theta/2theta scans' _definition ; Method used to measure diffraction data. ;
_name '_diffrn_orient_matrix_[]'
_category dictionary_definition
_type null
loop_
_example
_example_detail
;
End of Example 1
;
;
Example 1 - need example here
;
_definition
;
Data items in the _diffrn_orient_matrix_ category record details
about the orientation matrix used in data measurement.
;
data_diffrn_orient_matrix_type.
_name '_diffrn_orient_matrix_type'
_category diffrn_orient_matrix
_type char
_definition
;
A description of the orientation matrix type and how it should
be applied to define the orientation of the crystal precisely
with respect to the diffractometer axes.
;
data_diffrn_orient_matrix_UB_.
loop_
_name
'_diffrn_orient_matrix_UB_11'
'_diffrn_orient_matrix_UB_12'
'_diffrn_orient_matrix_UB_13'
'_diffrn_orient_matrix_UB_21'
'_diffrn_orient_matrix_UB_22'
'_diffrn_orient_matrix_UB_23'
'_diffrn_orient_matrix_UB_31'
'_diffrn_orient_matrix_UB_32'
'_diffrn_orient_matrix_UB_33'
_category diffrn_orient_matrix
_type numb
_definition
;
The elements of the diffractometer orientation matrix. These
define the dimensions of the reciprocal cell and its orientation
to the local diffractometer axes. See _diffrn_orient_matrix_type.
;
data_diffrn_orient_matrix_UB_.
loop_
_name
'_diffrn_orient_matrix_UB_11'
'_diffrn_orient_matrix_UB_12'
'_diffrn_orient_matrix_UB_13'
'_diffrn_orient_matrix_UB_21'
'_diffrn_orient_matrix_UB_22'
'_diffrn_orient_matrix_UB_23'
'_diffrn_orient_matrix_UB_31'
'_diffrn_orient_matrix_UB_32'
'_diffrn_orient_matrix_UB_33'
_category diffrn_orient_matrix
_type numb
_definition
;
The elements of the diffractometer orientation matrix. These
define the dimensions of the reciprocal cell and its orientation
to the local diffractometer axes. See _diffrn_orient_matrix_type.
;
data_diffrn_orient_matrix_UB_.
loop_
_name
'_diffrn_orient_matrix_UB_11'
'_diffrn_orient_matrix_UB_12'
'_diffrn_orient_matrix_UB_13'
'_diffrn_orient_matrix_UB_21'
'_diffrn_orient_matrix_UB_22'
'_diffrn_orient_matrix_UB_23'
'_diffrn_orient_matrix_UB_31'
'_diffrn_orient_matrix_UB_32'
'_diffrn_orient_matrix_UB_33'
_category diffrn_orient_matrix
_type numb
_definition
;
The elements of the diffractometer orientation matrix. These
define the dimensions of the reciprocal cell and its orientation
to the local diffractometer axes. See _diffrn_orient_matrix_type.
;
data_diffrn_orient_matrix_UB_.
loop_
_name
'_diffrn_orient_matrix_UB_11'
'_diffrn_orient_matrix_UB_12'
'_diffrn_orient_matrix_UB_13'
'_diffrn_orient_matrix_UB_21'
'_diffrn_orient_matrix_UB_22'
'_diffrn_orient_matrix_UB_23'
'_diffrn_orient_matrix_UB_31'
'_diffrn_orient_matrix_UB_32'
'_diffrn_orient_matrix_UB_33'
_category diffrn_orient_matrix
_type numb
_definition
;
The elements of the diffractometer orientation matrix. These
define the dimensions of the reciprocal cell and its orientation
to the local diffractometer axes. See _diffrn_orient_matrix_type.
;
data_diffrn_orient_matrix_UB_.
loop_
_name
'_diffrn_orient_matrix_UB_11'
'_diffrn_orient_matrix_UB_12'
'_diffrn_orient_matrix_UB_13'
'_diffrn_orient_matrix_UB_21'
'_diffrn_orient_matrix_UB_22'
'_diffrn_orient_matrix_UB_23'
'_diffrn_orient_matrix_UB_31'
'_diffrn_orient_matrix_UB_32'
'_diffrn_orient_matrix_UB_33'
_category diffrn_orient_matrix
_type numb
_definition
;
The elements of the diffractometer orientation matrix. These
define the dimensions of the reciprocal cell and its orientation
to the local diffractometer axes. See _diffrn_orient_matrix_type.
;
data_diffrn_orient_matrix_UB_.
loop_
_name
'_diffrn_orient_matrix_UB_11'
'_diffrn_orient_matrix_UB_12'
'_diffrn_orient_matrix_UB_13'
'_diffrn_orient_matrix_UB_21'
'_diffrn_orient_matrix_UB_22'
'_diffrn_orient_matrix_UB_23'
'_diffrn_orient_matrix_UB_31'
'_diffrn_orient_matrix_UB_32'
'_diffrn_orient_matrix_UB_33'
_category diffrn_orient_matrix
_type numb
_definition
;
The elements of the diffractometer orientation matrix. These
define the dimensions of the reciprocal cell and its orientation
to the local diffractometer axes. See _diffrn_orient_matrix_type.
;
data_diffrn_orient_matrix_UB_.
loop_
_name
'_diffrn_orient_matrix_UB_11'
'_diffrn_orient_matrix_UB_12'
'_diffrn_orient_matrix_UB_13'
'_diffrn_orient_matrix_UB_21'
'_diffrn_orient_matrix_UB_22'
'_diffrn_orient_matrix_UB_23'
'_diffrn_orient_matrix_UB_31'
'_diffrn_orient_matrix_UB_32'
'_diffrn_orient_matrix_UB_33'
_category diffrn_orient_matrix
_type numb
_definition
;
The elements of the diffractometer orientation matrix. These
define the dimensions of the reciprocal cell and its orientation
to the local diffractometer axes. See _diffrn_orient_matrix_type.
;
data_diffrn_orient_matrix_UB_.
loop_
_name
'_diffrn_orient_matrix_UB_11'
'_diffrn_orient_matrix_UB_12'
'_diffrn_orient_matrix_UB_13'
'_diffrn_orient_matrix_UB_21'
'_diffrn_orient_matrix_UB_22'
'_diffrn_orient_matrix_UB_23'
'_diffrn_orient_matrix_UB_31'
'_diffrn_orient_matrix_UB_32'
'_diffrn_orient_matrix_UB_33'
_category diffrn_orient_matrix
_type numb
_definition
;
The elements of the diffractometer orientation matrix. These
define the dimensions of the reciprocal cell and its orientation
to the local diffractometer axes. See _diffrn_orient_matrix_type.
;
data_diffrn_orient_matrix_UB_.
loop_
_name
'_diffrn_orient_matrix_UB_11'
'_diffrn_orient_matrix_UB_12'
'_diffrn_orient_matrix_UB_13'
'_diffrn_orient_matrix_UB_21'
'_diffrn_orient_matrix_UB_22'
'_diffrn_orient_matrix_UB_23'
'_diffrn_orient_matrix_UB_31'
'_diffrn_orient_matrix_UB_32'
'_diffrn_orient_matrix_UB_33'
_category diffrn_orient_matrix
_type numb
_definition
;
The elements of the diffractometer orientation matrix. These
define the dimensions of the reciprocal cell and its orientation
to the local diffractometer axes. See _diffrn_orient_matrix_type.
;
_name '_diffrn_orient_refln_[]'
_category dictionary_definition
_type null
loop_
_example
_example_detail
;
End of Example 1
;
;
Example 1 - need example here
;
_definition
;
Data items in the _diffrn_orient_refln_ category record details
about the reflections that define the orientation matrix used in
measurement of diffraction intensities.
;
data_diffrn_orient_refln_angle_.
loop_
_name
'_diffrn_orient_refln_angle_chi'
'_diffrn_orient_refln_angle_kappa'
'_diffrn_orient_refln_angle_phi'
'_diffrn_orient_refln_angle_psi'
_category diffrn_orient_refln
_type numb
_list yes
_list_reference _list_reference
_definition
;
Diffractometer angles in degrees of a reflection used to define
the orientation matrix. See _diffrn_orient_matrix_UB_ and
_diffrn_orient_refln_index_h, *_k and *_l.
;
data_diffrn_orient_refln_angle_.
loop_
_name
'_diffrn_orient_refln_angle_chi'
'_diffrn_orient_refln_angle_kappa'
'_diffrn_orient_refln_angle_phi'
'_diffrn_orient_refln_angle_psi'
_category diffrn_orient_refln
_type numb
_list yes
_list_reference _list_reference
_definition
;
Diffractometer angles in degrees of a reflection used to define
the orientation matrix. See _diffrn_orient_matrix_UB_ and
_diffrn_orient_refln_index_h, *_k and *_l.
;
data_diffrn_orient_refln_angle_.
loop_
_name
'_diffrn_orient_refln_angle_chi'
'_diffrn_orient_refln_angle_kappa'
'_diffrn_orient_refln_angle_phi'
'_diffrn_orient_refln_angle_psi'
_category diffrn_orient_refln
_type numb
_list yes
_list_reference _list_reference
_definition
;
Diffractometer angles in degrees of a reflection used to define
the orientation matrix. See _diffrn_orient_matrix_UB_ and
_diffrn_orient_refln_index_h, *_k and *_l.
;
data_diffrn_orient_refln_angle_.
loop_
_name
'_diffrn_orient_refln_angle_chi'
'_diffrn_orient_refln_angle_kappa'
'_diffrn_orient_refln_angle_phi'
'_diffrn_orient_refln_angle_psi'
_category diffrn_orient_refln
_type numb
_list yes
_list_reference _list_reference
_definition
;
Diffractometer angles in degrees of a reflection used to define
the orientation matrix. See _diffrn_orient_matrix_UB_ and
_diffrn_orient_refln_index_h, *_k and *_l.
;
data_diffrn_orient_refln_index_.
loop_
_name
'_diffrn_orient_refln_index_h'
'_diffrn_orient_refln_index_k'
'_diffrn_orient_refln_index_l'
_category diffrn_orient_refln
_type numb
_list yes
_list_mandatory yes
_definition
;
The indices of a reflection used to define the orientation
matrix. See _diffrn_orient_matrix_.
;
data_diffrn_orient_refln_index_.
loop_
_name
'_diffrn_orient_refln_index_h'
'_diffrn_orient_refln_index_k'
'_diffrn_orient_refln_index_l'
_category diffrn_orient_refln
_type numb
_list yes
_list_mandatory yes
_definition
;
The indices of a reflection used to define the orientation
matrix. See _diffrn_orient_matrix_.
;
data_diffrn_orient_refln_index_.
loop_
_name
'_diffrn_orient_refln_index_h'
'_diffrn_orient_refln_index_k'
'_diffrn_orient_refln_index_l'
_category diffrn_orient_refln
_type numb
_list yes
_list_mandatory yes
_definition
;
The indices of a reflection used to define the orientation
matrix. See _diffrn_orient_matrix_.
;
_name '_diffrn_radiation_[]'
_category dictionary_definition
_type null
loop_
_example
_example_detail
;
_diffrn_radiation_wavelength 1.5418
_diffrn_radiation_type 'Cu K\a'
_diffrn_radiation_monochromator 'graphite'
_diffrn_radiation_source 'X-ray tube'
;
;
Example 1 - based on data set TOZ of Willis, Beckwith & Tozer [(1991).
Acta Cryst. C47, 2276-2277].
;
_definition
;
Data items in the _diffrn_radiation_ category record details
about the radiation and detector used in measuring diffraction
intensities.
;
data_diffrn_radiation_collimation.
_name '_diffrn_radiation_collimation' _category diffrn_radiation _type char loop_ _example '0.3 mm double-pinhole' '0.5 mm' 'focusing mirrors' _definition ; The collimation or focusing applied to the radiation. ;
data_diffrn_radiation_detector.
_name '_diffrn_radiation_detector' _category diffrn_radiation _type char _list both _list_reference '_diffrn_radiation_wavelength_id' loop_ _example 'scintillation' 'LiI' 'video tube' 'Kodak II film' _definition ; The detector used to measure the diffraction intensities. ;
data_diffrn_radiation_detector_dtime.
_name '_diffrn_radiation_detector_dtime' _category diffrn_radiation _type numb _list both _list_reference '_diffrn_radiation_wavelength_id' _enumeration_range 0.0: _definition ; The deadtime in microseconds of _diffrn_radiation_detector. ;
data_diffrn_radiation_filter_edge.
_name '_diffrn_radiation_filter_edge' _category diffrn_radiation _type numb _list both _list_reference '_diffrn_radiation_wavelength_id' _enumeration_range 0.0: loop_ _units_extension _units_description _units_conversion ' ' 'Angstroms' *1.0 '_pm' 'picometres' /100. '_nm' 'nanometres' *10. _definition ; Absorption edge of the radiation filter used. ;
data_diffrn_radiation_inhomogeneity.
_name '_diffrn_radiation_inhomogeneity'
_category diffrn_radiation
_type numb
_list both
_list_reference '_diffrn_radiation_wavelength_id'
_enumeration_range 0.0:
_definition
;
Half-width in millimetres of the incident beam in the perpendic-
ular direction with respect to the diffraction plane.
;
data_diffrn_radiation_monochromator.
_name '_diffrn_radiation_monochromator'
_category diffrn_radiation
_type char
_list both
_list_reference '_diffrn_radiation_wavelength_id'
loop_
_example
'Zr filter'
'Ge 220'
'none'
'equatorial mounted graphite'
_definition
;
The method used to obtain monochromatic radiation. If a mono-
chromator crystal is used the material and the indices of the
Bragg reflection are specified.
;
data_diffrn_radiation_polarisn_norm.
_name '_diffrn_radiation_polarisn_norm'
_category diffrn_radiation
_type numb
_list both
_list_reference '_diffrn_radiation_wavelength_id'
_enumeration_range 0.0:
_definition
;
The angle in degrees of the perpendicular polarisation component
to the diffraction plane. See _diffrn_radiation_polarisn_ratio.
;
data_diffrn_radiation_polarisn_ratio.
_name '_diffrn_radiation_polarisn_ratio'
_category diffrn_radiation
_type numb
_list both
_list_reference '_diffrn_radiation_wavelength_id'
_enumeration_range 0.0:
_definition
;
Polarisation ratio of the diffraction beam incident on the
crystal. It is the ratio of the perpendicularly polarised to the
parallel polarised component of the radiation. The perpendicular
component forms an angle of _diffrn_radiation_polarisn_norm to
the normal to the diffraction plane of the sample (i.e. the plane
containing the incident and reflected beams).
;
_name '_diffrn_radiation_source' _category diffrn_radiation _type char _list both _list_reference '_diffrn_radiation_wavelength_id' loop_ _example 'RU2 Rigaku Denki rotating Cu anode' 'fine focus Philips Mo tube' '5MeV synchrotron' 'HIFAR reactor' _definition ; The source of radiation. ;
_name '_diffrn_radiation_type' _category diffrn_radiation _type char _list both _list_reference '_diffrn_radiation_wavelength_id' loop_ _example CuK\a neutron electron _definition ; The nature of the radiation. ;
data_diffrn_radiation_wavelength.
_name '_diffrn_radiation_wavelength' _category diffrn_radiation _type numb _list both _list_reference '_diffrn_radiation_wavelength_id' _enumeration_range 0.0: loop_ _units_extension _units_description _units_conversion ' ' 'Angstroms' *1.0 '_pm' 'picometres' /100. '_nm' 'nanometres' *10. _definition ; The radiation wavelength. ;
data_diffrn_radiation_wavelength_id.
_name '_diffrn_radiation_wavelength_id'
_category diffrn_radiation
_type char
_list yes
_list_mandatory yes
_list_link_child '_diffrn_refln_wavelength_id'
loop_
_example
x1
x2
neut
_definition
;
The code identifying each value of _diffrn_radiation_wavelength.
The _diffrn_radiation_ data is looped when multiple wavelengths
are used. This code is used to link with the _diffrn_refln_ list.
It must match with one of the _diffrn_refln_wavelength_id codes.
;
data_diffrn_radiation_wavelength_wt.
_name '_diffrn_radiation_wavelength_wt'
_category diffrn_radiation
_type numb
_list yes
_list_reference '_diffrn_radiation_wavelength_id'
_enumeration_range 0.0:1.0
_enumeration_default 1.0
_definition
;
The relative weight of a wavelength identified by the code
_diffrn_radiation_wavelength_id in the list of wavelengths.
;
_name '_diffrn_refln_[]'
_category dictionary_definition
_type null
loop_
_example
_example_detail
;
End of Example 1
;
;
Example 1 - need example here
;
_definition
;
Data items in the _diffrn_refln_ category record details about
the intensities measured in the diffraction experiment.
The _diffrn_refln_ data items refer to individual intensity
measurements, and must be included in looped lists.
The _diffrn_reflns_ data items specify the parameters that apply
to all intensity measurements. The _diffrn_refln_ data items
are not looped.
;
loop_
_name
'_diffrn_refln_angle_chi'
'_diffrn_refln_angle_kappa'
'_diffrn_refln_angle_omega'
'_diffrn_refln_angle_phi'
'_diffrn_refln_angle_psi'
'_diffrn_refln_angle_theta'
_category diffrn_refln
_type numb
_list yes
_list_reference _list_reference
_definition
;
The diffractometer angles in degrees of a reflection. These
correspond to the specified orientation matrix and the original
measured cell before any subsequent cell transformations.
;
loop_
_name
'_diffrn_refln_angle_chi'
'_diffrn_refln_angle_kappa'
'_diffrn_refln_angle_omega'
'_diffrn_refln_angle_phi'
'_diffrn_refln_angle_psi'
'_diffrn_refln_angle_theta'
_category diffrn_refln
_type numb
_list yes
_list_reference _list_reference
_definition
;
The diffractometer angles in degrees of a reflection. These
correspond to the specified orientation matrix and the original
measured cell before any subsequent cell transformations.
;
loop_
_name
'_diffrn_refln_angle_chi'
'_diffrn_refln_angle_kappa'
'_diffrn_refln_angle_omega'
'_diffrn_refln_angle_phi'
'_diffrn_refln_angle_psi'
'_diffrn_refln_angle_theta'
_category diffrn_refln
_type numb
_list yes
_list_reference _list_reference
_definition
;
The diffractometer angles in degrees of a reflection. These
correspond to the specified orientation matrix and the original
measured cell before any subsequent cell transformations.
;
loop_
_name
'_diffrn_refln_angle_chi'
'_diffrn_refln_angle_kappa'
'_diffrn_refln_angle_omega'
'_diffrn_refln_angle_phi'
'_diffrn_refln_angle_psi'
'_diffrn_refln_angle_theta'
_category diffrn_refln
_type numb
_list yes
_list_reference _list_reference
_definition
;
The diffractometer angles in degrees of a reflection. These
correspond to the specified orientation matrix and the original
measured cell before any subsequent cell transformations.
;
loop_
_name
'_diffrn_refln_angle_chi'
'_diffrn_refln_angle_kappa'
'_diffrn_refln_angle_omega'
'_diffrn_refln_angle_phi'
'_diffrn_refln_angle_psi'
'_diffrn_refln_angle_theta'
_category diffrn_refln
_type numb
_list yes
_list_reference _list_reference
_definition
;
The diffractometer angles in degrees of a reflection. These
correspond to the specified orientation matrix and the original
measured cell before any subsequent cell transformations.
;
loop_
_name
'_diffrn_refln_angle_chi'
'_diffrn_refln_angle_kappa'
'_diffrn_refln_angle_omega'
'_diffrn_refln_angle_phi'
'_diffrn_refln_angle_psi'
'_diffrn_refln_angle_theta'
_category diffrn_refln
_type numb
_list yes
_list_reference _list_reference
_definition
;
The diffractometer angles in degrees of a reflection. These
correspond to the specified orientation matrix and the original
measured cell before any subsequent cell transformations.
;
data_diffrn_refln_attenuator_code.
_name '_diffrn_refln_attenuator_code'
_category diffrn_refln
_type char
_list yes
_list_reference _list_reference
_definition
;
The code identifying the attenuator setting for this reflection.
This code must match one of the _diffrn_attenuator_code values.
;
loop_
_name
'_diffrn_refln_counts_bg_1'
'_diffrn_refln_counts_bg_2'
'_diffrn_refln_counts_net'
'_diffrn_refln_counts_peak'
'_diffrn_refln_counts_total'
_category diffrn_refln
_type numb
_list yes
_list_reference _list_reference
_enumeration_range 0:
_definition
;
The diffractometer counts for the measurements: background
before the peak, background after the peak, net counts after
background removed, counts for peak scan or position, and the
total counts (background plus peak).
;
loop_
_name
'_diffrn_refln_counts_bg_1'
'_diffrn_refln_counts_bg_2'
'_diffrn_refln_counts_net'
'_diffrn_refln_counts_peak'
'_diffrn_refln_counts_total'
_category diffrn_refln
_type numb
_list yes
_list_reference _list_reference
_enumeration_range 0:
_definition
;
The diffractometer counts for the measurements: background
before the peak, background after the peak, net counts after
background removed, counts for peak scan or position, and the
total counts (background plus peak).
;
loop_
_name
'_diffrn_refln_counts_bg_1'
'_diffrn_refln_counts_bg_2'
'_diffrn_refln_counts_net'
'_diffrn_refln_counts_peak'
'_diffrn_refln_counts_total'
_category diffrn_refln
_type numb
_list yes
_list_reference _list_reference
_enumeration_range 0:
_definition
;
The diffractometer counts for the measurements: background
before the peak, background after the peak, net counts after
background removed, counts for peak scan or position, and the
total counts (background plus peak).
;
loop_
_name
'_diffrn_refln_counts_bg_1'
'_diffrn_refln_counts_bg_2'
'_diffrn_refln_counts_net'
'_diffrn_refln_counts_peak'
'_diffrn_refln_counts_total'
_category diffrn_refln
_type numb
_list yes
_list_reference _list_reference
_enumeration_range 0:
_definition
;
The diffractometer counts for the measurements: background
before the peak, background after the peak, net counts after
background removed, counts for peak scan or position, and the
total counts (background plus peak).
;
loop_
_name
'_diffrn_refln_counts_bg_1'
'_diffrn_refln_counts_bg_2'
'_diffrn_refln_counts_net'
'_diffrn_refln_counts_peak'
'_diffrn_refln_counts_total'
_category diffrn_refln
_type numb
_list yes
_list_reference _list_reference
_enumeration_range 0:
_definition
;
The diffractometer counts for the measurements: background
before the peak, background after the peak, net counts after
background removed, counts for peak scan or position, and the
total counts (background plus peak).
;
_name '_diffrn_refln_crystal_id'
_category diffrn_refln
_type char
_list yes
_list_reference _list_reference
_definition
;
Code identifying each crystal if multiple crystals are used. Is
used to link with _exptl_crystal_id in the _exptl_crystal_ list.
;
data_diffrn_refln_detect_slit_.
loop_ _name '_diffrn_refln_detect_slit_horiz' '_diffrn_refln_detect_slit_vert' _category diffrn_refln _type numb _list yes _list_reference _list_reference _enumeration_range 0.0:90.0 _definition ; Total horizontal and vertical slit apertures in degrees. ;
data_diffrn_refln_detect_slit_.
loop_ _name '_diffrn_refln_detect_slit_horiz' '_diffrn_refln_detect_slit_vert' _category diffrn_refln _type numb _list yes _list_reference _list_reference _enumeration_range 0.0:90.0 _definition ; Total horizontal and vertical slit apertures in degrees. ;
data_diffrn_refln_elapsed_time.
_name '_diffrn_refln_elapsed_time'
_category diffrn_refln
_type numb
_list yes
_list_reference _list_reference
_enumeration_range 0.0:
loop_
_units_extension
_units_description
_units_conversion
' '
'minutes'
*1.0
'_sec'
'seconds'
/60.
'_hr'
'hours'
*60.
_definition
;
Elapsed time from the start of diffraction measurement to the
measurement of this intensity.
;
loop_
_name
'_diffrn_refln_index_h'
'_diffrn_refln_index_k'
'_diffrn_refln_index_l'
_category diffrn_refln
_type numb
_list yes
_list_mandatory yes
_definition
;
Miller indices of a diffraction reflection. These need not match
the _refln_index_h, *_k, *_l values if a transformation of the
original measured cell has taken place. Details of the cell
transformation are described in _diffrn_reflns_reduction_process.
See also _diffrn_reflns_transf_matrix_.
;
loop_
_name
'_diffrn_refln_index_h'
'_diffrn_refln_index_k'
'_diffrn_refln_index_l'
_category diffrn_refln
_type numb
_list yes
_list_mandatory yes
_definition
;
Miller indices of a diffraction reflection. These need not match
the _refln_index_h, *_k, *_l values if a transformation of the
original measured cell has taken place. Details of the cell
transformation are described in _diffrn_reflns_reduction_process.
See also _diffrn_reflns_transf_matrix_.
;
loop_
_name
'_diffrn_refln_index_h'
'_diffrn_refln_index_k'
'_diffrn_refln_index_l'
_category diffrn_refln
_type numb
_list yes
_list_mandatory yes
_definition
;
Miller indices of a diffraction reflection. These need not match
the _refln_index_h, *_k, *_l values if a transformation of the
original measured cell has taken place. Details of the cell
transformation are described in _diffrn_reflns_reduction_process.
See also _diffrn_reflns_transf_matrix_.
;
loop_
_name
'_diffrn_refln_intensity_net'
'_diffrn_refln_intensity_sigma'
_category diffrn_refln
_type numb
_list yes
_list_reference _list_reference
_enumeration_range 0:
_definition
;
Net intensity and e.s.d. calculated from the diffraction counts
after the attenuator and standard scales have been applied.
;
loop_
_name
'_diffrn_refln_intensity_net'
'_diffrn_refln_intensity_sigma'
_category diffrn_refln
_type numb
_list yes
_list_reference _list_reference
_enumeration_range 0:
_definition
;
Net intensity and e.s.d. calculated from the diffraction counts
after the attenuator and standard scales have been applied.
;
data_diffrn_refln_scale_group_code.
_name '_diffrn_refln_scale_group_code'
_category diffrn_refln
_type char
_list yes
_list_link_parent '_diffrn_scale_group_code'
_list_reference _list_reference
_definition
;
The code identifying the scale appling to this reflection. This
code must match with a specified _diffrn_scale_group_code value.
;
_name '_diffrn_refln_scan_mode'
_category diffrn_refln
_type char
_list yes
_list_reference _list_reference
loop_
_enumeration
_enumeration_detail
om
'omega scan'
ot
'omega/2theta scan'
_definition
;
The code identifying the mode of scanning with a diffractometer.
See _diffrn_refln_scan_width and _diffrn_refln_scan_mode_backgd.
;
data_diffrn_refln_scan_mode_backgd.
_name '_diffrn_refln_scan_mode_backgd'
_category diffrn_refln
_type char
_list yes
_list_reference _list_reference
loop_
_enumeration
_enumeration_detail
st
'stationary counter background'
mo
'moving counter background'
_definition
;
The code identifying the mode of scanning a reflection to measure
the background intensity.
;
_name '_diffrn_refln_scan_width'
_category diffrn_refln
_type numb
_list yes
_list_reference _list_reference
_enumeration_range 0.0:90.0
_definition
;
The scan width in degrees of the scan mode defined by the code
_diffrn_refln_scan_mode.
;
data_diffrn_refln_sint/lambda.
_name '_diffrn_refln_sint/lambda' _category diffrn_refln _type numb _list yes _list_reference _list_reference _enumeration_range 0.0: loop_ _units_extension _units_description _units_conversion ' ' 'reciprocal angstroms' *1.0 '_pm' 'reciprocal picometres' *100. '_nm' 'reciprocal nanometres' /10. _definition ; The sine theta over wavelength value for this reflection. ;
data_diffrn_refln_standard_code.
_name '_diffrn_refln_standard_code'
_category diffrn_refln
_type char
_list yes
_list_link_parent '_diffrn_standard_refln_code'
_list_reference _list_reference
loop_
_example
1
2
3
s1
s2
s3
A
B
C
_definition
;
The code identifying that this reflection was measured as a
standard intensity. This is the case if the code matched one of
the _diffrn_standard_refln_code values.
;
_name '_diffrn_refln_wavelength'
_category diffrn_refln
_type numb
_list yes
_list_reference _list_reference
_enumeration_range 0.0:
loop_
_units_extension
_units_description
_units_conversion
' '
'Angstroms'
*1.0
'_pm'
'picometres'
/100.
'_nm'
'nanometres'
*10.
_definition
;
The mean wavelength of radiation used to measure diffraction for
this reflection. This is an important parameter for data
collected using energy dispersive detectors or the Laue method.
;
data_diffrn_refln_wavelength_id.
_name '_diffrn_refln_wavelength_id' _category diffrn_refln _type char _list yes _list_link_parent '_diffrn_radiation_wavelength_id' _list_reference _list_reference loop_ _example x1 x2 neut _definition ; Code identifying the wavelength in the _diffrn_radiation_ list. ;
_name '_diffrn_reflns_[]'
_category dictionary_definition
_type null
loop_
_example
_example_detail
;
_diffrn_reflns_number 1592
_diffrn_reflns_av_R_equivalents 0
_diffrn_reflns_av_sigmaI/netI .027
_diffrn_reflns_limit_h_min 0
_diffrn_reflns_limit_h_max 6
_diffrn_reflns_limit_k_min -17
_diffrn_reflns_limit_k_max 0
_diffrn_reflns_limit_l_min 0
_diffrn_reflns_limit_l_max 22
_diffrn_reflns_theta_min 3.71
_diffrn_reflns_theta_max 61.97
;
;
Example 1 - based on data set TOZ of Willis, Beckwith & Tozer [(1991).
Acta Cryst. C47, 2276-2277].
;
_definition
;
Data items in the _diffrn_reflns_ category record details about
the set of intensities measured in the diffraction experiment.
The _diffrn_refln_ data items refer to individual intensity
measurements, and must be included in looped lists.
The _diffrn_reflns_ data items specify the parameters that apply
to all intensity measurements. The _diffrn_reflns_ data items
are not looped.
;
data_diffrn_reflns_av_R_equivalents.
_name '_diffrn_reflns_av_R_equivalents'
_category diffrn_reflns
_type numb
_enumeration_range 0.0:
_definition
;
The residual [sum|avdel(I)| / sum|av(I)|] for symmetry-equivalent
reflections used to calculate the average intensity av(I). The
avdel(I) term is the average difference between av(I) and the
individual intensities.
;
data_diffrn_reflns_av_sigmaI/netI.
_name '_diffrn_reflns_av_sigmaI/netI' _category diffrn_reflns _type numb _enumeration_range 0.0: _definition ; Measure [sum|sigma(I)|/sum|net(I)|] for all measured reflections. ;
loop_
_name
'_diffrn_reflns_limit_h_max'
'_diffrn_reflns_limit_h_min'
'_diffrn_reflns_limit_k_max'
'_diffrn_reflns_limit_k_min'
'_diffrn_reflns_limit_l_max'
'_diffrn_reflns_limit_l_min'
_category diffrn_reflns
_type numb
_definition
;
The index limits of the diffraction reflection data specified
by _diffrn_refln_index_h, *_k, *_l.
;
loop_
_name
'_diffrn_reflns_limit_h_max'
'_diffrn_reflns_limit_h_min'
'_diffrn_reflns_limit_k_max'
'_diffrn_reflns_limit_k_min'
'_diffrn_reflns_limit_l_max'
'_diffrn_reflns_limit_l_min'
_category diffrn_reflns
_type numb
_definition
;
The index limits of the diffraction reflection data specified
by _diffrn_refln_index_h, *_k, *_l.
;
loop_
_name
'_diffrn_reflns_limit_h_max'
'_diffrn_reflns_limit_h_min'
'_diffrn_reflns_limit_k_max'
'_diffrn_reflns_limit_k_min'
'_diffrn_reflns_limit_l_max'
'_diffrn_reflns_limit_l_min'
_category diffrn_reflns
_type numb
_definition
;
The index limits of the diffraction reflection data specified
by _diffrn_refln_index_h, *_k, *_l.
;
loop_
_name
'_diffrn_reflns_limit_h_max'
'_diffrn_reflns_limit_h_min'
'_diffrn_reflns_limit_k_max'
'_diffrn_reflns_limit_k_min'
'_diffrn_reflns_limit_l_max'
'_diffrn_reflns_limit_l_min'
_category diffrn_reflns
_type numb
_definition
;
The index limits of the diffraction reflection data specified
by _diffrn_refln_index_h, *_k, *_l.
;
loop_
_name
'_diffrn_reflns_limit_h_max'
'_diffrn_reflns_limit_h_min'
'_diffrn_reflns_limit_k_max'
'_diffrn_reflns_limit_k_min'
'_diffrn_reflns_limit_l_max'
'_diffrn_reflns_limit_l_min'
_category diffrn_reflns
_type numb
_definition
;
The index limits of the diffraction reflection data specified
by _diffrn_refln_index_h, *_k, *_l.
;
loop_
_name
'_diffrn_reflns_limit_h_max'
'_diffrn_reflns_limit_h_min'
'_diffrn_reflns_limit_k_max'
'_diffrn_reflns_limit_k_min'
'_diffrn_reflns_limit_l_max'
'_diffrn_reflns_limit_l_min'
_category diffrn_reflns
_type numb
_definition
;
The index limits of the diffraction reflection data specified
by _diffrn_refln_index_h, *_k, *_l.
;
_name '_diffrn_reflns_number' _category diffrn_reflns _type numb _enumeration_range 0: _definition ; The total number of measured diffraction data. ;
data_diffrn_reflns_reduction_process.
_name '_diffrn_reflns_reduction_process'
_category diffrn_reflns
_type char
_example 'data averaged using Fisher test'
_definition
;
A description of the process used to reduce the intensity data
into structure-factor magnitudes.
;
loop_ _name '_diffrn_reflns_theta_max' '_diffrn_reflns_theta_min' _category diffrn_reflns _type numb _enumeration_range 0.0:90.0 _definition ; Theta angle limits in degrees for the measured diffraction data. ;
loop_ _name '_diffrn_reflns_theta_max' '_diffrn_reflns_theta_min' _category diffrn_reflns _type numb _enumeration_range 0.0:90.0 _definition ; Theta angle limits in degrees for the measured diffraction data. ;
data_diffrn_reflns_transf_matrix_.
loop_
_name
'_diffrn_reflns_transf_matrix_11'
'_diffrn_reflns_transf_matrix_12'
'_diffrn_reflns_transf_matrix_13'
'_diffrn_reflns_transf_matrix_21'
'_diffrn_reflns_transf_matrix_22'
'_diffrn_reflns_transf_matrix_23'
'_diffrn_reflns_transf_matrix_31'
'_diffrn_reflns_transf_matrix_32'
'_diffrn_reflns_transf_matrix_33'
_category diffrn_reflns
_type numb
_definition
;
Elements of the matrix used to transform the diffraction
reflection indices _diffrn_refln_index_h, *_k, *_l into the
_refln_index_h, *_k, *_l indices.
|11 12 13|
(h k l) diffraction |21 22 23| = (h' k' l')
|31 32 33|
;
data_diffrn_reflns_transf_matrix_.
loop_
_name
'_diffrn_reflns_transf_matrix_11'
'_diffrn_reflns_transf_matrix_12'
'_diffrn_reflns_transf_matrix_13'
'_diffrn_reflns_transf_matrix_21'
'_diffrn_reflns_transf_matrix_22'
'_diffrn_reflns_transf_matrix_23'
'_diffrn_reflns_transf_matrix_31'
'_diffrn_reflns_transf_matrix_32'
'_diffrn_reflns_transf_matrix_33'
_category diffrn_reflns
_type numb
_definition
;
Elements of the matrix used to transform the diffraction
reflection indices _diffrn_refln_index_h, *_k, *_l into the
_refln_index_h, *_k, *_l indices.
|11 12 13|
(h k l) diffraction |21 22 23| = (h' k' l')
|31 32 33|
;
data_diffrn_reflns_transf_matrix_.
loop_
_name
'_diffrn_reflns_transf_matrix_11'
'_diffrn_reflns_transf_matrix_12'
'_diffrn_reflns_transf_matrix_13'
'_diffrn_reflns_transf_matrix_21'
'_diffrn_reflns_transf_matrix_22'
'_diffrn_reflns_transf_matrix_23'
'_diffrn_reflns_transf_matrix_31'
'_diffrn_reflns_transf_matrix_32'
'_diffrn_reflns_transf_matrix_33'
_category diffrn_reflns
_type numb
_definition
;
Elements of the matrix used to transform the diffraction
reflection indices _diffrn_refln_index_h, *_k, *_l into the
_refln_index_h, *_k, *_l indices.
|11 12 13|
(h k l) diffraction |21 22 23| = (h' k' l')
|31 32 33|
;
data_diffrn_reflns_transf_matrix_.
loop_
_name
'_diffrn_reflns_transf_matrix_11'
'_diffrn_reflns_transf_matrix_12'
'_diffrn_reflns_transf_matrix_13'
'_diffrn_reflns_transf_matrix_21'
'_diffrn_reflns_transf_matrix_22'
'_diffrn_reflns_transf_matrix_23'
'_diffrn_reflns_transf_matrix_31'
'_diffrn_reflns_transf_matrix_32'
'_diffrn_reflns_transf_matrix_33'
_category diffrn_reflns
_type numb
_definition
;
Elements of the matrix used to transform the diffraction
reflection indices _diffrn_refln_index_h, *_k, *_l into the
_refln_index_h, *_k, *_l indices.
|11 12 13|
(h k l) diffraction |21 22 23| = (h' k' l')
|31 32 33|
;
data_diffrn_reflns_transf_matrix_.
loop_
_name
'_diffrn_reflns_transf_matrix_11'
'_diffrn_reflns_transf_matrix_12'
'_diffrn_reflns_transf_matrix_13'
'_diffrn_reflns_transf_matrix_21'
'_diffrn_reflns_transf_matrix_22'
'_diffrn_reflns_transf_matrix_23'
'_diffrn_reflns_transf_matrix_31'
'_diffrn_reflns_transf_matrix_32'
'_diffrn_reflns_transf_matrix_33'
_category diffrn_reflns
_type numb
_definition
;
Elements of the matrix used to transform the diffraction
reflection indices _diffrn_refln_index_h, *_k, *_l into the
_refln_index_h, *_k, *_l indices.
|11 12 13|
(h k l) diffraction |21 22 23| = (h' k' l')
|31 32 33|
;
data_diffrn_reflns_transf_matrix_.
loop_
_name
'_diffrn_reflns_transf_matrix_11'
'_diffrn_reflns_transf_matrix_12'
'_diffrn_reflns_transf_matrix_13'
'_diffrn_reflns_transf_matrix_21'
'_diffrn_reflns_transf_matrix_22'
'_diffrn_reflns_transf_matrix_23'
'_diffrn_reflns_transf_matrix_31'
'_diffrn_reflns_transf_matrix_32'
'_diffrn_reflns_transf_matrix_33'
_category diffrn_reflns
_type numb
_definition
;
Elements of the matrix used to transform the diffraction
reflection indices _diffrn_refln_index_h, *_k, *_l into the
_refln_index_h, *_k, *_l indices.
|11 12 13|
(h k l) diffraction |21 22 23| = (h' k' l')
|31 32 33|
;
data_diffrn_reflns_transf_matrix_.
loop_
_name
'_diffrn_reflns_transf_matrix_11'
'_diffrn_reflns_transf_matrix_12'
'_diffrn_reflns_transf_matrix_13'
'_diffrn_reflns_transf_matrix_21'
'_diffrn_reflns_transf_matrix_22'
'_diffrn_reflns_transf_matrix_23'
'_diffrn_reflns_transf_matrix_31'
'_diffrn_reflns_transf_matrix_32'
'_diffrn_reflns_transf_matrix_33'
_category diffrn_reflns
_type numb
_definition
;
Elements of the matrix used to transform the diffraction
reflection indices _diffrn_refln_index_h, *_k, *_l into the
_refln_index_h, *_k, *_l indices.
|11 12 13|
(h k l) diffraction |21 22 23| = (h' k' l')
|31 32 33|
;
data_diffrn_reflns_transf_matrix_.
loop_
_name
'_diffrn_reflns_transf_matrix_11'
'_diffrn_reflns_transf_matrix_12'
'_diffrn_reflns_transf_matrix_13'
'_diffrn_reflns_transf_matrix_21'
'_diffrn_reflns_transf_matrix_22'
'_diffrn_reflns_transf_matrix_23'
'_diffrn_reflns_transf_matrix_31'
'_diffrn_reflns_transf_matrix_32'
'_diffrn_reflns_transf_matrix_33'
_category diffrn_reflns
_type numb
_definition
;
Elements of the matrix used to transform the diffraction
reflection indices _diffrn_refln_index_h, *_k, *_l into the
_refln_index_h, *_k, *_l indices.
|11 12 13|
(h k l) diffraction |21 22 23| = (h' k' l')
|31 32 33|
;
data_diffrn_reflns_transf_matrix_.
loop_
_name
'_diffrn_reflns_transf_matrix_11'
'_diffrn_reflns_transf_matrix_12'
'_diffrn_reflns_transf_matrix_13'
'_diffrn_reflns_transf_matrix_21'
'_diffrn_reflns_transf_matrix_22'
'_diffrn_reflns_transf_matrix_23'
'_diffrn_reflns_transf_matrix_31'
'_diffrn_reflns_transf_matrix_32'
'_diffrn_reflns_transf_matrix_33'
_category diffrn_reflns
_type numb
_definition
;
Elements of the matrix used to transform the diffraction
reflection indices _diffrn_refln_index_h, *_k, *_l into the
_refln_index_h, *_k, *_l indices.
|11 12 13|
(h k l) diffraction |21 22 23| = (h' k' l')
|31 32 33|
;
_name '_diffrn_scale_group_[]'
_category dictionary_definition
_type null
loop_
_example
_example_detail
;
End of Example 1
;
;
Example 1 - need example here
;
_definition
;
Data items in the _diffrn_scale_group_ category record details
about the reflections used to scale the diffraction intensities.
;
_name '_diffrn_scale_group_code'
_category diffrn_scale_group
_type char
_list yes
_list_mandatory yes
_list_link_child '_diffrn_refln_scale_group_code'
loop_
_example
1
2
3
s1
A
B
c1
c2
c3
_definition
;
The code identifying a specific measurement group (e.g. for
multi-film or multi-crystal data). The code must match a
_diffrn_refln_scale_group_code in the reflection list.
;
data_diffrn_scale_group_I_net.
_name '_diffrn_scale_group_I_net'
_category diffrn_scale_group
_type numb
_list yes
_list_reference '_diffrn_scale_group_code'
_enumeration_range 0.0:
_definition
;
The scale for a specific measurement group which is to
multiplied with the net intensity to place all intensities
in the _diffrn_refln_ or _refln_ list on a common scale.
;
_name '_diffrn_special_details'
_category diffrn
_type char
_definition
;
Special details of the diffraction measurement process. Should
include information about source instability, crystal motion,
degradation and so on.
;
data_diffrn_standard_refln_[].
_name '_diffrn_standard_refln_[]'
_category dictionary_definition
_type null
loop_
_example
_example_detail
;
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
3 2 4 1 9 1 3 0 10
;
;
Example 1 - based on data set TOZ of Willis, Beckwith & Tozer [(1991).
Acta Cryst. C47, 2276-2277].
;
_definition
;
Data items in the _diffrn_standard_refln_ category record details
about the reflections treated as standards during the measurement
of diffraction intensities.
Note that these are the individual standard reflections, not the
results of the analysis of the standard reflections.
;
data_diffrn_standard_refln_code.
_name '_diffrn_standard_refln_code'
_category diffrn_standard_refln
_type char
_list yes
_list_link_child '_diffrn_refln_standard_code'
_list_reference _list_reference
loop_
_example
1
2
3
s1
A
B
_definition
;
The code identifying a reflection measured as a standard
reflection with the indices _diffrn_standard_refln_index_.
This is the same code as the _diffrn_refln_standard_code in
the _diffrn_refln_ list.
;
data_diffrn_standard_refln_index_.
loop_
_name
'_diffrn_standard_refln_index_h'
'_diffrn_standard_refln_index_k'
'_diffrn_standard_refln_index_l'
_category diffrn_standard_refln
_type numb
_list yes
_list_mandatory yes
_definition
;
Miller indices of standard reflections used in the diffraction
measurement process.
;
data_diffrn_standard_refln_index_.
loop_
_name
'_diffrn_standard_refln_index_h'
'_diffrn_standard_refln_index_k'
'_diffrn_standard_refln_index_l'
_category diffrn_standard_refln
_type numb
_list yes
_list_mandatory yes
_definition
;
Miller indices of standard reflections used in the diffraction
measurement process.
;
data_diffrn_standard_refln_index_.
loop_
_name
'_diffrn_standard_refln_index_h'
'_diffrn_standard_refln_index_k'
'_diffrn_standard_refln_index_l'
_category diffrn_standard_refln
_type numb
_list yes
_list_mandatory yes
_definition
;
Miller indices of standard reflections used in the diffraction
measurement process.
;
_name '_diffrn_standards_[]'
_category dictionary_definition
_type null
loop_
_example
_example_detail
;
_diffrn_standards_number 3
_diffrn_standards_interval_time 120
_diffrn_standards_decay_% 0
;
;
Example 1 - based on data set TOZ of Willis, Beckwith & Tozer [(1991).
Acta Cryst. C47, 2276-2277].
;
_definition
;
Data items in the _diffrn_standards_ category record details
about the set of standard reflections used to monitor intensity
stability during measurement of diffraction intensities.
Note that these records describe properties common to the set of
standard reflections, not the standard reflections themselves.
;
data_diffrn_standards_decay_%.
_name '_diffrn_standards_decay_%'
_category diffrn
_type numb
_enumeration_range 0.0:
_definition
;
The percentage variation of the mean intensity for all standard
reflections.
;
data_diffrn_standards_interval_.
loop_
_name
'_diffrn_standards_interval_count'
'_diffrn_standards_interval_time'
_category diffrn
_type numb
_enumeration_range 0:
_definition
;
The number of reflection intensities, or the time in minutes,
between the measurement of standard reflection intensities.
;
data_diffrn_standards_interval_.
loop_
_name
'_diffrn_standards_interval_count'
'_diffrn_standards_interval_time'
_category diffrn
_type numb
_enumeration_range 0:
_definition
;
The number of reflection intensities, or the time in minutes,
between the measurement of standard reflection intensities.
;
_name '_diffrn_standards_number'
_category diffrn
_type numb
_enumeration_range 0:
_definition
;
The number of unique standard reflections used in the diffraction
measurements.
;
data_diffrn_standards_scale_sigma.
_name '_diffrn_standards_scale_sigma'
_category diffrn
_type numb
_enumeration_range 0.0:
_definition
;
The e.s.d. of the individual mean standard scales applied to the
intensity data.
;
_name '_exptl_[]'
_category dictionary_definition
_type null
loop_
_example
_example_detail
;
_exptl_absorpt_coefficient_mu 0.59
_exptl_absorpt_correction_type 'shelx76 gaussian'
_exptl_absorpt_correction_T_min .933
_exptl_absorpt_correction_T_max .824
;
;
Example 1 - based on data set TOZ of Willis, Beckwith & Tozer [(1991).
Acta Cryst. C47, 2276-2277].
;
_definition
;
Data items in the _exptl_ category record details about the
growth of the crystal, and about experimental measurements on
the crystal, such as shape, size, density, and so on.
;
data_exptl_absorpt_coefficient_mu.
_name '_exptl_absorpt_coefficient_mu'
_category exptl
_type numb
_enumeration_range 0.0:
loop_
_units_extension
_units_description
_units_conversion
' '
'reciprocal millimetres'
*1.0
'_cm'
'reciprocal centimetres'
/10.
_definition
;
The absorption coefficient mu calculated from atomic content of
the cell, the density and the radiation wavelength.
;
data_exptl_absorpt_correction_T_.
loop_
_name
'_exptl_absorpt_correction_T_max'
'_exptl_absorpt_correction_T_min'
_category exptl
_type numb
_enumeration_range 0.0:1.0
_definition
;
The maximum and minimum transmission factors for the crystal
and radiation. These factors are also referred to as the
absorption correction A or 1/A*.
;
data_exptl_absorpt_correction_T_.
loop_
_name
'_exptl_absorpt_correction_T_max'
'_exptl_absorpt_correction_T_min'
_category exptl
_type numb
_enumeration_range 0.0:1.0
_definition
;
The maximum and minimum transmission factors for the crystal
and radiation. These factors are also referred to as the
absorption correction A or 1/A*.
;
data_exptl_absorpt_correction_type.
_name '_exptl_absorpt_correction_type' _category exptl _type char loop_ _enumeration _enumeration_detail analytical 'analytical from crystal shape' integration 'integration from crystal shape' empirical 'empirical from diffraction data' refdelf 'refined from delta-F' sphere 'spherical' cylinder 'cylindrical' none 'no absorption correction applied' _definition ; The absorption correction type and method. ;
data_exptl_absorpt_process_details.
_name '_exptl_absorpt_process_details' _category exptl _type char _example 'Tompa analytical' _definition ; Description of the absorption process applied to the data. ;
_name '_exptl_crystal_[]'
_category dictionary_definition
_type null
loop_
_example
_example_detail
;
_exptl_crystal_description prism
_exptl_crystal_colour colourless
_exptl_crystal_size_max 0.32
_exptl_crystal_size_mid 0.27
_exptl_crystal_size_min 0.10
_exptl_crystal_density_diffrn 1.146
_exptl_crystal_density_meas ?
_exptl_crystal_F_000 656
;
;
Example 1 - based on data set TOZ of Willis, Beckwith & Tozer [(1991).
Acta Cryst. C47, 2276-2277].
;
_definition
;
Data items in the _exptl_crystal_ category record details about
experimental measurements on the crystal or crystals used,
such as shape, size, density, and so on.
;
_name '_exptl_crystal_colour' _category exptl_crystal _type char _list both _list_reference '_exptl_crystal_id' _example 'Dark green' _definition ; The colour of the crystal. ;
data_exptl_crystal_density_diffrn.
_name '_exptl_crystal_density_diffrn'
_category exptl_crystal
_type numb
_list both
_list_reference '_exptl_crystal_id'
_enumeration_range 0.0:
_definition
;
Density values calculated from crystal cell and contents. The
units are megagrams per cubic metre (grams per cubic centimetre).
;
data_exptl_crystal_density_meas.
_name '_exptl_crystal_density_meas'
_category exptl_crystal
_type numb
_list both
_list_reference '_exptl_crystal_id'
_enumeration_range 0.0:
_definition
;
Density values measured using standard chemical and physical
methods. The units are megagrams per cubic metre (grams per
cubic centimetre).
;
data_exptl_crystal_density_meas_temp.
_name '_exptl_crystal_density_meas_temp'
_category exptl_crystal
_type numb
_list both
_list_reference '_exptl_crystal_id'
_enumeration_range 0.0:
_definition
;
Temperature in Kelvin that _exptl_crystal_density_meas was
determined at.
;
data_exptl_crystal_density_method.
_name '_exptl_crystal_density_method' _category exptl_crystal _type char _list both _list_reference '_exptl_crystal_id' _definition ; The method used to measure _exptl_crystal_density_meas. ;
data_exptl_crystal_description.
_name '_exptl_crystal_description'
_category exptl_crystal
_type char
_list both
_list_reference '_exptl_crystal_id'
_definition
;
A description of the crystal quality and habit. Dimensional data
is better placed in the _exptl_crystal_face_ data items.
;
_name '_exptl_crystal_F_000'
_category exptl_crystal
_type numb
_list both
_list_reference '_exptl_crystal_id'
_enumeration_range 0.0:
_definition
;
The effective number of electrons in the crystal unit cell
contributing to F(000). It may contain dispersion contributions.
;
_name '_exptl_crystal_face_[]'
_category dictionary_definition
_type null
loop_
_example
_example_detail
;
;
;
Example 1 - Need example here
;
_definition
;
Data items in the _exptl_crystal_face_ category record details
of the crystal faces.
;
data_exptl_crystal_face_diffr_.
loop_
_name
'_exptl_crystal_face_diffr_chi'
'_exptl_crystal_face_diffr_kappa'
'_exptl_crystal_face_diffr_phi'
'_exptl_crystal_face_diffr_psi'
_category exptl_crystal_face
_type numb
_list yes
_list_reference _list_reference
_definition
;
The diffractometer angle settings in degrees for a specific
crystal face associated with _exptl_crystal_face_perp_dist.
;
data_exptl_crystal_face_diffr_.
loop_
_name
'_exptl_crystal_face_diffr_chi'
'_exptl_crystal_face_diffr_kappa'
'_exptl_crystal_face_diffr_phi'
'_exptl_crystal_face_diffr_psi'
_category exptl_crystal_face
_type numb
_list yes
_list_reference _list_reference
_definition
;
The diffractometer angle settings in degrees for a specific
crystal face associated with _exptl_crystal_face_perp_dist.
;
data_exptl_crystal_face_diffr_.
loop_
_name
'_exptl_crystal_face_diffr_chi'
'_exptl_crystal_face_diffr_kappa'
'_exptl_crystal_face_diffr_phi'
'_exptl_crystal_face_diffr_psi'
_category exptl_crystal_face
_type numb
_list yes
_list_reference _list_reference
_definition
;
The diffractometer angle settings in degrees for a specific
crystal face associated with _exptl_crystal_face_perp_dist.
;
data_exptl_crystal_face_diffr_.
loop_
_name
'_exptl_crystal_face_diffr_chi'
'_exptl_crystal_face_diffr_kappa'
'_exptl_crystal_face_diffr_phi'
'_exptl_crystal_face_diffr_psi'
_category exptl_crystal_face
_type numb
_list yes
_list_reference _list_reference
_definition
;
The diffractometer angle settings in degrees for a specific
crystal face associated with _exptl_crystal_face_perp_dist.
;
data_exptl_crystal_face_index_.
loop_
_name
'_exptl_crystal_face_index_h'
'_exptl_crystal_face_index_k'
'_exptl_crystal_face_index_l'
_category exptl_crystal_face
_type numb
_list yes
_list_mandatory yes
_definition
;
Miller indices of the crystal face associated with the value
_exptl_crystal_face_perp_dist.
;
data_exptl_crystal_face_index_.
loop_
_name
'_exptl_crystal_face_index_h'
'_exptl_crystal_face_index_k'
'_exptl_crystal_face_index_l'
_category exptl_crystal_face
_type numb
_list yes
_list_mandatory yes
_definition
;
Miller indices of the crystal face associated with the value
_exptl_crystal_face_perp_dist.
;
data_exptl_crystal_face_index_.
loop_
_name
'_exptl_crystal_face_index_h'
'_exptl_crystal_face_index_k'
'_exptl_crystal_face_index_l'
_category exptl_crystal_face
_type numb
_list yes
_list_mandatory yes
_definition
;
Miller indices of the crystal face associated with the value
_exptl_crystal_face_perp_dist.
;
data_exptl_crystal_face_perp_dist.
_name '_exptl_crystal_face_perp_dist'
_category exptl_crystal_face
_type numb
_list yes
_list_reference _list_reference
_enumeration_range 0.0:
loop_
_units_extension
_units_description
_units_conversion
' '
'millimetres'
*1.0
'_cm'
'centimetres'
*10.0
_definition
;
The perpendicular distance of the face to centre of rotation of
the crystal.
;
_name '_exptl_crystal_id'
_category exptl_crystal
_type char
_list yes
_list_mandatory yes
_definition
;
Code identifying each crystal if multiple crystals are used. Is
used to link with _diffrn_refln_crystal_id in diffraction data
and with _refln_crystal_id in the _refln_ list.
;
data_exptl_crystal_preparation.
_name '_exptl_crystal_preparation'
_category exptl_crystal
_type char
_list both
_list_reference '_exptl_crystal_id'
_example 'mounted in an argon-filled quartz capillary'
_definition
;
Details of crystal growth and preparation of the crystal (e.g.
mounting) prior to the diffraction measurements.
;
loop_
_name
'_exptl_crystal_size_max'
'_exptl_crystal_size_mid'
'_exptl_crystal_size_min'
'_exptl_crystal_size_rad'
_category exptl_crystal
_type numb
_list both
_list_reference '_exptl_crystal_id'
_enumeration_range 0.0:
loop_
_units_extension
_units_description
_units_conversion
' '
'millimetres'
*1.0
'_cm'
'centimetres'
*10.0
_definition
;
The maximum, medial and minimum dimensions of the crystal. If
the crystal is a sphere or a cylinder then the *_rad item is
the radius. These may appear in a list with _exptl_crystal_id
if multiple crystals used in the experiment.
;
loop_
_name
'_exptl_crystal_size_max'
'_exptl_crystal_size_mid'
'_exptl_crystal_size_min'
'_exptl_crystal_size_rad'
_category exptl_crystal
_type numb
_list both
_list_reference '_exptl_crystal_id'
_enumeration_range 0.0:
loop_
_units_extension
_units_description
_units_conversion
' '
'millimetres'
*1.0
'_cm'
'centimetres'
*10.0
_definition
;
The maximum, medial and minimum dimensions of the crystal. If
the crystal is a sphere or a cylinder then the *_rad item is
the radius. These may appear in a list with _exptl_crystal_id
if multiple crystals used in the experiment.
;
loop_
_name
'_exptl_crystal_size_max'
'_exptl_crystal_size_mid'
'_exptl_crystal_size_min'
'_exptl_crystal_size_rad'
_category exptl_crystal
_type numb
_list both
_list_reference '_exptl_crystal_id'
_enumeration_range 0.0:
loop_
_units_extension
_units_description
_units_conversion
' '
'millimetres'
*1.0
'_cm'
'centimetres'
*10.0
_definition
;
The maximum, medial and minimum dimensions of the crystal. If
the crystal is a sphere or a cylinder then the *_rad item is
the radius. These may appear in a list with _exptl_crystal_id
if multiple crystals used in the experiment.
;
loop_
_name
'_exptl_crystal_size_max'
'_exptl_crystal_size_mid'
'_exptl_crystal_size_min'
'_exptl_crystal_size_rad'
_category exptl_crystal
_type numb
_list both
_list_reference '_exptl_crystal_id'
_enumeration_range 0.0:
loop_
_units_extension
_units_description
_units_conversion
' '
'millimetres'
*1.0
'_cm'
'centimetres'
*10.0
_definition
;
The maximum, medial and minimum dimensions of the crystal. If
the crystal is a sphere or a cylinder then the *_rad item is
the radius. These may appear in a list with _exptl_crystal_id
if multiple crystals used in the experiment.
;
_name '_exptl_crystals_number' _category exptl _type numb _enumeration_range 1: _definition ; The total number of crystals used in the data measurement. ;
_name '_exptl_special_details'
_category exptl
_type char
_definition
;
Any special information about the experimental work prior to the
diffraction measurement. See also _exptl_crystal_preparation.
;
_name '_geom_[]'
_category dictionary_definition
_type null
loop_
_example
_example_detail
;
End of Example 1
;
;
Example 1 - need example here
;
_definition
;
Data items in the _geom_ and related (_geom_angle_,
_geom_bond_, _geom_contact_ and _geom_torsion_) categories
record details about the molecular and crystal geometry, as
calculated from the contents of the _atom_, _cell_, and
_symmetry_ data.
Geometry data are therefore redundant, in that they can be
calculated from other more fundamental quantities in the CIF.
They serve, however, the dual purpose of providing a check on
the correctness of both sets of data, and of enabling the most
important geometric data to be identified for publication by
setting the *_publ flag.
;
_name '_geom_angle'
_category geom_angle
_type numb
_type_conditions esd
_list yes
_list_reference _list_reference
_definition
;
Angle in degrees bounded by the _geom_angle_atom_site_label_1,
*_2 and *_3. Site at *_2 is at the apex of the angle.
;
_name '_geom_angle_[]'
_category dictionary_definition
_type null
loop_
_example
_example_detail
;
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 O1 C5 111.6(2) 1_555 1_555 1_555 yes
O1 C2 C3 110.9(2) 1_555 1_555 1_555 yes
O1 C2 O21 122.2(3) 1_555 1_555 1_555 yes
C3 C2 O21 127.0(3) 1_555 1_555 1_555 yes
C2 C3 N4 101.3(2) 1_555 1_555 1_555 yes
C2 C3 C31 111.3(2) 1_555 1_555 1_555 yes
C2 C3 H3 107(1) 1_555 1_555 1_555 ?
N4 C3 C31 116.7(2) 1_555 1_555 1_555 yes
# - - - - data truncated for brevity - - - -
;
;
Example 1 - based on data set TOZ of Willis, Beckwith & Tozer [(1991).
Acta Cryst. C47, 2276-2277].
;
_definition
;
Data items in the _geom_angle_ category record details about the
molecular and crystal angles, as calculated from the contents
of the _atom_, _cell_, and _symmetry_ data.
;
data_geom_angle_atom_site_label_.
loop_
_name
'_geom_angle_atom_site_label_1'
'_geom_angle_atom_site_label_2'
'_geom_angle_atom_site_label_3'
_category geom_angle
_type char
_list yes
_list_mandatory yes
_list_link_parent '_atom_site_label'
_definition
;
The labels of the three atom sites which define the angle
specified by _geom_angle. These must match labels specified as
_atom_site_label in the atom list. Label 2 identifies the site at
the apex of the angle.
;
data_geom_angle_atom_site_label_.
loop_
_name
'_geom_angle_atom_site_label_1'
'_geom_angle_atom_site_label_2'
'_geom_angle_atom_site_label_3'
_category geom_angle
_type char
_list yes
_list_mandatory yes
_list_link_parent '_atom_site_label'
_definition
;
The labels of the three atom sites which define the angle
specified by _geom_angle. These must match labels specified as
_atom_site_label in the atom list. Label 2 identifies the site at
the apex of the angle.
;
data_geom_angle_atom_site_label_.
loop_
_name
'_geom_angle_atom_site_label_1'
'_geom_angle_atom_site_label_2'
'_geom_angle_atom_site_label_3'
_category geom_angle
_type char
_list yes
_list_mandatory yes
_list_link_parent '_atom_site_label'
_definition
;
The labels of the three atom sites which define the angle
specified by _geom_angle. These must match labels specified as
_atom_site_label in the atom list. Label 2 identifies the site at
the apex of the angle.
;
_name '_geom_angle_publ_flag'
_category geom_angle
_type char
_list yes
_list_reference _list_reference
loop_
_enumeration
_enumeration_detail
no
'do not include angle in special list'
n
'abbreviation for "no"'
yes
'do include angle in special list'
y
'abbreviation for "yes"'
_definition
;
This code signals if the angle is referred to in a publication or
should be placed in a table of significant angles.
;
data_geom_angle_site_symmetry_.
loop_
_name
'_geom_angle_site_symmetry_1'
'_geom_angle_site_symmetry_2'
'_geom_angle_site_symmetry_3'
_category geom_angle
_type char
_list yes
_list_reference _list_reference
loop_
_example
_example_detail
.
'no symmetry or translation to site'
4
'4th symmetry operation applied'
7_645
'7th symm. posn.; +a on x; -b on y'
_definition
;
The symmetry code of each atom site as the symmetry-equivalent
position number 'n' and the cell translation number 'mmm'.
These numbers are combined to form the code 'n mmm' or n_mmm.
'n' is the sequence number of the symmetry elements as listed in
_symmetry_equiv_pos_as_xyz. 'mmm' are the concatenated cell
translations along x, y, z with respect to the base number 555.
The symmetry transformation is applied to the coordinates given
by _atom_site_fract_x, *_y, *_z identified by _atom_site_label.
If there are no cell translations the translation number may be
omitted. If no symmetry operations or translations are applicable
then a single period '.' may be used.
;
data_geom_angle_site_symmetry_.
loop_
_name
'_geom_angle_site_symmetry_1'
'_geom_angle_site_symmetry_2'
'_geom_angle_site_symmetry_3'
_category geom_angle
_type char
_list yes
_list_reference _list_reference
loop_
_example
_example_detail
.
'no symmetry or translation to site'
4
'4th symmetry operation applied'
7_645
'7th symm. posn.; +a on x; -b on y'
_definition
;
The symmetry code of each atom site as the symmetry-equivalent
position number 'n' and the cell translation number 'mmm'.
These numbers are combined to form the code 'n mmm' or n_mmm.
'n' is the sequence number of the symmetry elements as listed in
_symmetry_equiv_pos_as_xyz. 'mmm' are the concatenated cell
translations along x, y, z with respect to the base number 555.
The symmetry transformation is applied to the coordinates given
by _atom_site_fract_x, *_y, *_z identified by _atom_site_label.
If there are no cell translations the translation number may be
omitted. If no symmetry operations or translations are applicable
then a single period '.' may be used.
;
data_geom_angle_site_symmetry_.
loop_
_name
'_geom_angle_site_symmetry_1'
'_geom_angle_site_symmetry_2'
'_geom_angle_site_symmetry_3'
_category geom_angle
_type char
_list yes
_list_reference _list_reference
loop_
_example
_example_detail
.
'no symmetry or translation to site'
4
'4th symmetry operation applied'
7_645
'7th symm. posn.; +a on x; -b on y'
_definition
;
The symmetry code of each atom site as the symmetry-equivalent
position number 'n' and the cell translation number 'mmm'.
These numbers are combined to form the code 'n mmm' or n_mmm.
'n' is the sequence number of the symmetry elements as listed in
_symmetry_equiv_pos_as_xyz. 'mmm' are the concatenated cell
translations along x, y, z with respect to the base number 555.
The symmetry transformation is applied to the coordinates given
by _atom_site_fract_x, *_y, *_z identified by _atom_site_label.
If there are no cell translations the translation number may be
omitted. If no symmetry operations or translations are applicable
then a single period '.' may be used.
;
_name '_geom_bond_[]'
_category dictionary_definition
_type null
loop_
_example
_example_detail
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C2 1.342(4) 1_555 1_555 yes
O1 C5 1.439(3) 1_555 1_555 yes
C2 C3 1.512(4) 1_555 1_555 yes
C2 O21 1.199(4) 1_555 1_555 yes
C3 N4 1.465(3) 1_555 1_555 yes
C3 C31 1.537(4) 1_555 1_555 yes
C3 H3 1.00(3) 1_555 1_555 ?
N4 C5 1.472(3) 1_555 1_555 yes
# - - - - data truncated for brevity - - - -
;
;
Example 1 - based on data set TOZ of Willis, Beckwith & Tozer [(1991).
Acta Cryst. C47, 2276-2277].
;
_definition
;
Data items in the _geom_bond_ category record details about
molecular and crystal bonds, as calculated from the contents
of the _atom_, _cell_, and _symmetry_ data.
;
data_geom_bond_atom_site_label_.
loop_
_name
'_geom_bond_atom_site_label_1'
'_geom_bond_atom_site_label_2'
_category geom_bond
_type char
_list yes
_list_mandatory yes
_list_link_parent '_atom_site_label'
_definition
;
The labels of two atom sites that form a bond. These must match
labels specified as _atom_site_label in the atom list.
;
data_geom_bond_atom_site_label_.
loop_
_name
'_geom_bond_atom_site_label_1'
'_geom_bond_atom_site_label_2'
_category geom_bond
_type char
_list yes
_list_mandatory yes
_list_link_parent '_atom_site_label'
_definition
;
The labels of two atom sites that form a bond. These must match
labels specified as _atom_site_label in the atom list.
;
_name '_geom_bond_distance' _category geom_bond _type numb _type_conditions esd _list yes _list_reference _list_reference _enumeration_range 0.0: loop_ _units_extension _units_description _units_conversion ' ' 'Angstroms' *1.0 '_pm' 'picometres' /100. '_nm' 'nanometres' *10. _definition ; The intramolecular bond distance. ;
_name '_geom_bond_publ_flag'
_category geom_bond
_type char
_list yes
_list_reference _list_reference
loop_
_enumeration
_enumeration_detail
no
'do not include bond in special list'
n
'abbreviation for "no"'
yes
'do include bond in special list'
y
'abbreviation for "yes"'
_definition
;
Signals if the bond distance is referred to in a publication
or should be placed in a list of special bond distances.
;
data_geom_bond_site_symmetry_.
loop_
_name
'_geom_bond_site_symmetry_1'
'_geom_bond_site_symmetry_2'
_category geom_bond
_type char
_list yes
_list_reference _list_reference
loop_
_example
_example_detail
.
'no symmetry or translation to site'
4
'4th symmetry operation applied'
7_645
'7th symm. posn.; +a on x; -b on y'
_definition
;
The symmetry code of each atom site as the symmetry equivalent
position number 'n' and the cell translation number 'mmm'.
These numbers are combined to form the code 'n mmm' or n_mmm.
'n' is the sequence number of the symmetry elements as listed in
_symmetry_equiv_pos_as_xyz. 'mmm' are the concatenated cell
translations along x, y, z with respect to the base number 555.
The symmetry transformation is applied to the coordinates given
by _atom_site_fract_x, *_y, *_z identified by _atom_site_label.
If there are no cell translations the translation number may be
omitted. If no symmetry operations or translations are applicable
then a single period '.' may be used.
;
data_geom_bond_site_symmetry_.
loop_
_name
'_geom_bond_site_symmetry_1'
'_geom_bond_site_symmetry_2'
_category geom_bond
_type char
_list yes
_list_reference _list_reference
loop_
_example
_example_detail
.
'no symmetry or translation to site'
4
'4th symmetry operation applied'
7_645
'7th symm. posn.; +a on x; -b on y'
_definition
;
The symmetry code of each atom site as the symmetry equivalent
position number 'n' and the cell translation number 'mmm'.
These numbers are combined to form the code 'n mmm' or n_mmm.
'n' is the sequence number of the symmetry elements as listed in
_symmetry_equiv_pos_as_xyz. 'mmm' are the concatenated cell
translations along x, y, z with respect to the base number 555.
The symmetry transformation is applied to the coordinates given
by _atom_site_fract_x, *_y, *_z identified by _atom_site_label.
If there are no cell translations the translation number may be
omitted. If no symmetry operations or translations are applicable
then a single period '.' may be used.
;
_name '_geom_contact_[]'
_category dictionary_definition
_type null
loop_
_example
_example_detail
;
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
O(1) O(2) 2.735(3) . . yes
H(O1) O(2) 1.82 . . no
;
;
Example 1 - based on data set CLPHO6 of Ferguson, Ruhl, McKervey & Browne
[(1991). Acta Cryst. C48, 2262-2264].
;
_definition
;
Data items in the _geom_contact_ category record details about
molecular and crystal contacts, as calculated from the contents
of the _atom_, _cell_, and _symmetry_ data.
;
data_geom_contact_atom_site_label_.
loop_
_name
'_geom_contact_atom_site_label_1'
'_geom_contact_atom_site_label_2'
_category geom_contact
_type char
_list yes
_list_mandatory yes
_list_link_parent '_atom_site_label'
_definition
;
The labels of two atom sites that are within contact distance.
The labels must match _atom_site_label codes in the atom list.
;
data_geom_contact_atom_site_label_.
loop_
_name
'_geom_contact_atom_site_label_1'
'_geom_contact_atom_site_label_2'
_category geom_contact
_type char
_list yes
_list_mandatory yes
_list_link_parent '_atom_site_label'
_definition
;
The labels of two atom sites that are within contact distance.
The labels must match _atom_site_label codes in the atom list.
;
_name '_geom_contact_distance' _category geom_contact _type numb _type_conditions esd _list yes _list_reference _list_reference _enumeration_range 0.0: loop_ _units_extension _units_description _units_conversion ' ' 'Angstroms' *1.0 '_pm' 'picometres' /100. '_nm' 'nanometres' *10. _definition ; The interatomic contact distance. ;
_name '_geom_contact_publ_flag'
_category geom_contact
_type char
_list yes
_list_reference _list_reference
loop_
_enumeration
_enumeration_detail
no
'do not include distance in special list'
n
'abbreviation for "no"'
yes
'do include distance in special list'
y
'abbreviation for "yes"'
_definition
;
Signals if the contact distance is referred to in a publication
or should be placed in a list of special contact distances.
;
data_geom_contact_site_symmetry_.
loop_
_name
'_geom_contact_site_symmetry_1'
'_geom_contact_site_symmetry_2'
_category geom_contact
_type char
_list yes
_list_reference _list_reference
loop_
_example
_example_detail
.
'no symmetry or translation to site'
4
'4th symmetry operation applied'
7_645
'7th symm. posn.; +a on x; -b on y'
_definition
;
The symmetry code of each atom site as the symmetry-equivalent
position number 'n' and the cell translation number 'mmm'.
These numbers are combined to form the code 'n mmm' or n_mmm.
'n' is the sequence number of the symmetry elements as listed in
_symmetry_equiv_pos_as_xyz. 'mmm' are the concatenated cell
translations along x, y, z with respect to the base number 555.
The symmetry transformation is applied to the coordinates given
by _atom_site_fract_x, *_y, *_z identified by _atom_site_label.
If there are no cell translations the translation number may be
omitted. If no symmetry operations or translations are applicable
then a single period '.' may be used.
;
data_geom_contact_site_symmetry_.
loop_
_name
'_geom_contact_site_symmetry_1'
'_geom_contact_site_symmetry_2'
_category geom_contact
_type char
_list yes
_list_reference _list_reference
loop_
_example
_example_detail
.
'no symmetry or translation to site'
4
'4th symmetry operation applied'
7_645
'7th symm. posn.; +a on x; -b on y'
_definition
;
The symmetry code of each atom site as the symmetry-equivalent
position number 'n' and the cell translation number 'mmm'.
These numbers are combined to form the code 'n mmm' or n_mmm.
'n' is the sequence number of the symmetry elements as listed in
_symmetry_equiv_pos_as_xyz. 'mmm' are the concatenated cell
translations along x, y, z with respect to the base number 555.
The symmetry transformation is applied to the coordinates given
by _atom_site_fract_x, *_y, *_z identified by _atom_site_label.
If there are no cell translations the translation number may be
omitted. If no symmetry operations or translations are applicable
then a single period '.' may be used.
;
_name '_geom_special_details'
_category geom
_type char
_definition
;
The description of geometrical information not covered by the
existing _geom_ data names, such as least-squares planes.
;
_name '_geom_torsion'
_category geom_torsion
_type numb
_type_conditions esd
_list yes
_list_reference _list_reference
_definition
;
The torsion angle in degrees bounded by the four atom sites
identified by the _geom_torsion_atom_site_label_ codes. These
must match labels specified as _atom_site_label in the atom list.
The torsion angle definition should be that of Klyne, W. and
Prelog, V. (1960). Endeavour, 16, 521-528.
;
_name '_geom_torsion_[]'
_category dictionary_definition
_type null
loop_
_example
_example_detail
;
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C(9) O(2) C(7) C(2) 71.8(2) . . . . yes
C(7) O(2) C(9) C(10) -168.0(3) . . . 2_666 yes
C(10) O(3) C(8) C(6) -167.7(3) . . . . yes
C(8) O(3) C(10) C(9) -69.7(2) . . . 2_666 yes
O(1) C(1) C(2) C(3) -179.5(4) . . . . no
O(1) C(1) C(2) C(7) -0.6(1) . . . . no
;
;
Example 1 - based on data set CLPHO6 of Ferguson, Ruhl, McKervey & Browne
[(1991). Acta Cryst. C48, 2262-2264].
;
_definition
;
Data items in the _geom_torsion_ category record details about
molecular and crystal torsion angles, as calculated from the
contents of the _atom_, _cell_, and _symmetry_ data.
;
data_geom_torsion_atom_site_label_.
loop_
_name
'_geom_torsion_atom_site_label_1'
'_geom_torsion_atom_site_label_2'
'_geom_torsion_atom_site_label_3'
'_geom_torsion_atom_site_label_4'
_category geom_torsion
_type char
_list yes
_list_mandatory yes
_list_link_parent '_atom_site_label'
_definition
;
The labels of the four atom sites which define the torsion angle
specified by _geom_torsion. These must match codes specified as
_atom_site_label in the atom list. The torsion angle definition
should be that of Klyne, W. and Prelog, V. (1960). Endeavour, 16,
521-528. The vector direction *_label_2 to *_label_3 is the
viewing direction, and the torsion angle is the angle of twist
required to superimpose the projection of the vector site2-site1
onto the projection of the vector site3-site4. Clockwise torsions
are positive, anticlockwise torsions are negative.
;
data_geom_torsion_atom_site_label_.
loop_
_name
'_geom_torsion_atom_site_label_1'
'_geom_torsion_atom_site_label_2'
'_geom_torsion_atom_site_label_3'
'_geom_torsion_atom_site_label_4'
_category geom_torsion
_type char
_list yes
_list_mandatory yes
_list_link_parent '_atom_site_label'
_definition
;
The labels of the four atom sites which define the torsion angle
specified by _geom_torsion. These must match codes specified as
_atom_site_label in the atom list. The torsion angle definition
should be that of Klyne, W. and Prelog, V. (1960). Endeavour, 16,
521-528. The vector direction *_label_2 to *_label_3 is the
viewing direction, and the torsion angle is the angle of twist
required to superimpose the projection of the vector site2-site1
onto the projection of the vector site3-site4. Clockwise torsions
are positive, anticlockwise torsions are negative.
;
data_geom_torsion_atom_site_label_.
loop_
_name
'_geom_torsion_atom_site_label_1'
'_geom_torsion_atom_site_label_2'
'_geom_torsion_atom_site_label_3'
'_geom_torsion_atom_site_label_4'
_category geom_torsion
_type char
_list yes
_list_mandatory yes
_list_link_parent '_atom_site_label'
_definition
;
The labels of the four atom sites which define the torsion angle
specified by _geom_torsion. These must match codes specified as
_atom_site_label in the atom list. The torsion angle definition
should be that of Klyne, W. and Prelog, V. (1960). Endeavour, 16,
521-528. The vector direction *_label_2 to *_label_3 is the
viewing direction, and the torsion angle is the angle of twist
required to superimpose the projection of the vector site2-site1
onto the projection of the vector site3-site4. Clockwise torsions
are positive, anticlockwise torsions are negative.
;
data_geom_torsion_atom_site_label_.
loop_
_name
'_geom_torsion_atom_site_label_1'
'_geom_torsion_atom_site_label_2'
'_geom_torsion_atom_site_label_3'
'_geom_torsion_atom_site_label_4'
_category geom_torsion
_type char
_list yes
_list_mandatory yes
_list_link_parent '_atom_site_label'
_definition
;
The labels of the four atom sites which define the torsion angle
specified by _geom_torsion. These must match codes specified as
_atom_site_label in the atom list. The torsion angle definition
should be that of Klyne, W. and Prelog, V. (1960). Endeavour, 16,
521-528. The vector direction *_label_2 to *_label_3 is the
viewing direction, and the torsion angle is the angle of twist
required to superimpose the projection of the vector site2-site1
onto the projection of the vector site3-site4. Clockwise torsions
are positive, anticlockwise torsions are negative.
;
_name '_geom_torsion_publ_flag'
_category geom_torsion
_type char
_list yes
_list_reference _list_reference
loop_
_enumeration
_enumeration_detail
no
'do not include angle in special list'
n
'abbreviation for "no"'
yes
'do include angle in special list'
y
'abbreviation for "yes"'
_definition
;
This code signals if the angle is referred to in a publication or
should be placed in a table of significant angles.
;
data_geom_torsion_site_symmetry_.
loop_
_name
'_geom_torsion_site_symmetry_1'
'_geom_torsion_site_symmetry_2'
'_geom_torsion_site_symmetry_3'
'_geom_torsion_site_symmetry_4'
_category geom_torsion
_type char
_list yes
_list_reference _list_reference
loop_
_example
_example_detail
.
'no symmetry or translation to site'
4
'4th symmetry operation applied'
7_645
'7th symm. posn.; +a on x; -b on y'
_definition
;
The symmetry code of each atom site as the symmetry equivalent
position number 'n' and the cell translation number 'mmm'.
These numbers are combined to form the code 'n mmm' or n_mmm.
'n' is the sequence number of the symmetry elements as listed in
_symmetry_equiv_pos_as_xyz. 'mmm' are the concatenated cell
translations along x, y, z with respect to the base number 555.
The symmetry transformation is applied to the coordinates given
by _atom_site_fract_x, *_y, *_z identified by _atom_site_label.
If there are no cell translations the translation number may be
omitted. If no symmetry operations or translations are applicable
then a single period '.' may be used.
;
data_geom_torsion_site_symmetry_.
loop_
_name
'_geom_torsion_site_symmetry_1'
'_geom_torsion_site_symmetry_2'
'_geom_torsion_site_symmetry_3'
'_geom_torsion_site_symmetry_4'
_category geom_torsion
_type char
_list yes
_list_reference _list_reference
loop_
_example
_example_detail
.
'no symmetry or translation to site'
4
'4th symmetry operation applied'
7_645
'7th symm. posn.; +a on x; -b on y'
_definition
;
The symmetry code of each atom site as the symmetry equivalent
position number 'n' and the cell translation number 'mmm'.
These numbers are combined to form the code 'n mmm' or n_mmm.
'n' is the sequence number of the symmetry elements as listed in
_symmetry_equiv_pos_as_xyz. 'mmm' are the concatenated cell
translations along x, y, z with respect to the base number 555.
The symmetry transformation is applied to the coordinates given
by _atom_site_fract_x, *_y, *_z identified by _atom_site_label.
If there are no cell translations the translation number may be
omitted. If no symmetry operations or translations are applicable
then a single period '.' may be used.
;
data_geom_torsion_site_symmetry_.
loop_
_name
'_geom_torsion_site_symmetry_1'
'_geom_torsion_site_symmetry_2'
'_geom_torsion_site_symmetry_3'
'_geom_torsion_site_symmetry_4'
_category geom_torsion
_type char
_list yes
_list_reference _list_reference
loop_
_example
_example_detail
.
'no symmetry or translation to site'
4
'4th symmetry operation applied'
7_645
'7th symm. posn.; +a on x; -b on y'
_definition
;
The symmetry code of each atom site as the symmetry equivalent
position number 'n' and the cell translation number 'mmm'.
These numbers are combined to form the code 'n mmm' or n_mmm.
'n' is the sequence number of the symmetry elements as listed in
_symmetry_equiv_pos_as_xyz. 'mmm' are the concatenated cell
translations along x, y, z with respect to the base number 555.
The symmetry transformation is applied to the coordinates given
by _atom_site_fract_x, *_y, *_z identified by _atom_site_label.
If there are no cell translations the translation number may be
omitted. If no symmetry operations or translations are applicable
then a single period '.' may be used.
;
data_geom_torsion_site_symmetry_.
loop_
_name
'_geom_torsion_site_symmetry_1'
'_geom_torsion_site_symmetry_2'
'_geom_torsion_site_symmetry_3'
'_geom_torsion_site_symmetry_4'
_category geom_torsion
_type char
_list yes
_list_reference _list_reference
loop_
_example
_example_detail
.
'no symmetry or translation to site'
4
'4th symmetry operation applied'
7_645
'7th symm. posn.; +a on x; -b on y'
_definition
;
The symmetry code of each atom site as the symmetry equivalent
position number 'n' and the cell translation number 'mmm'.
These numbers are combined to form the code 'n mmm' or n_mmm.
'n' is the sequence number of the symmetry elements as listed in
_symmetry_equiv_pos_as_xyz. 'mmm' are the concatenated cell
translations along x, y, z with respect to the base number 555.
The symmetry transformation is applied to the coordinates given
by _atom_site_fract_x, *_y, *_z identified by _atom_site_label.
If there are no cell translations the translation number may be
omitted. If no symmetry operations or translations are applicable
then a single period '.' may be used.
;
loop_ _name '_journal_coden_ASTM' '_journal_coden_Cambridge' '_journal_coeditor_address' '_journal_coeditor_code' '_journal_coeditor_email' '_journal_coeditor_fax' '_journal_coeditor_name ' '_journal_coeditor_notes' '_journal_coeditor_phone' '_journal_date_accepted' '_journal_date_from_coeditor' '_journal_date_to_coeditor' '_journal_date_printers_final' '_journal_date_printers_first' '_journal_date_proofs_in' '_journal_date_proofs_out' '_journal_date_recd_copyright' '_journal_date_recd_electronic' '_journal_date_recd_hard_copy' '_journal_issue' '_journal_name_full' '_journal_page_first' '_journal_page_last' '_journal_suppl_publ_number' '_journal_suppl_publ_pages' '_journal_techeditor_address' '_journal_techeditor_code' '_journal_techeditor_email' '_journal_techeditor_fax' '_journal_techeditor_name' '_journal_techeditor_notes' '_journal_techeditor_phone' '_journal_volume' '_journal_year' _category journal _type char _definition ; Data items specified by the journal staff. ;
loop_ _name '_journal_coden_ASTM' '_journal_coden_Cambridge' '_journal_coeditor_address' '_journal_coeditor_code' '_journal_coeditor_email' '_journal_coeditor_fax' '_journal_coeditor_name ' '_journal_coeditor_notes' '_journal_coeditor_phone' '_journal_date_accepted' '_journal_date_from_coeditor' '_journal_date_to_coeditor' '_journal_date_printers_final' '_journal_date_printers_first' '_journal_date_proofs_in' '_journal_date_proofs_out' '_journal_date_recd_copyright' '_journal_date_recd_electronic' '_journal_date_recd_hard_copy' '_journal_issue' '_journal_name_full' '_journal_page_first' '_journal_page_last' '_journal_suppl_publ_number' '_journal_suppl_publ_pages' '_journal_techeditor_address' '_journal_techeditor_code' '_journal_techeditor_email' '_journal_techeditor_fax' '_journal_techeditor_name' '_journal_techeditor_notes' '_journal_techeditor_phone' '_journal_volume' '_journal_year' _category journal _type char _definition ; Data items specified by the journal staff. ;
loop_ _name '_journal_coden_ASTM' '_journal_coden_Cambridge' '_journal_coeditor_address' '_journal_coeditor_code' '_journal_coeditor_email' '_journal_coeditor_fax' '_journal_coeditor_name ' '_journal_coeditor_notes' '_journal_coeditor_phone' '_journal_date_accepted' '_journal_date_from_coeditor' '_journal_date_to_coeditor' '_journal_date_printers_final' '_journal_date_printers_first' '_journal_date_proofs_in' '_journal_date_proofs_out' '_journal_date_recd_copyright' '_journal_date_recd_electronic' '_journal_date_recd_hard_copy' '_journal_issue' '_journal_name_full' '_journal_page_first' '_journal_page_last' '_journal_suppl_publ_number' '_journal_suppl_publ_pages' '_journal_techeditor_address' '_journal_techeditor_code' '_journal_techeditor_email' '_journal_techeditor_fax' '_journal_techeditor_name' '_journal_techeditor_notes' '_journal_techeditor_phone' '_journal_volume' '_journal_year' _category journal _type char _definition ; Data items specified by the journal staff. ;
loop_ _name '_journal_coden_ASTM' '_journal_coden_Cambridge' '_journal_coeditor_address' '_journal_coeditor_code' '_journal_coeditor_email' '_journal_coeditor_fax' '_journal_coeditor_name ' '_journal_coeditor_notes' '_journal_coeditor_phone' '_journal_date_accepted' '_journal_date_from_coeditor' '_journal_date_to_coeditor' '_journal_date_printers_final' '_journal_date_printers_first' '_journal_date_proofs_in' '_journal_date_proofs_out' '_journal_date_recd_copyright' '_journal_date_recd_electronic' '_journal_date_recd_hard_copy' '_journal_issue' '_journal_name_full' '_journal_page_first' '_journal_page_last' '_journal_suppl_publ_number' '_journal_suppl_publ_pages' '_journal_techeditor_address' '_journal_techeditor_code' '_journal_techeditor_email' '_journal_techeditor_fax' '_journal_techeditor_name' '_journal_techeditor_notes' '_journal_techeditor_phone' '_journal_volume' '_journal_year' _category journal _type char _definition ; Data items specified by the journal staff. ;
loop_ _name '_journal_coden_ASTM' '_journal_coden_Cambridge' '_journal_coeditor_address' '_journal_coeditor_code' '_journal_coeditor_email' '_journal_coeditor_fax' '_journal_coeditor_name ' '_journal_coeditor_notes' '_journal_coeditor_phone' '_journal_date_accepted' '_journal_date_from_coeditor' '_journal_date_to_coeditor' '_journal_date_printers_final' '_journal_date_printers_first' '_journal_date_proofs_in' '_journal_date_proofs_out' '_journal_date_recd_copyright' '_journal_date_recd_electronic' '_journal_date_recd_hard_copy' '_journal_issue' '_journal_name_full' '_journal_page_first' '_journal_page_last' '_journal_suppl_publ_number' '_journal_suppl_publ_pages' '_journal_techeditor_address' '_journal_techeditor_code' '_journal_techeditor_email' '_journal_techeditor_fax' '_journal_techeditor_name' '_journal_techeditor_notes' '_journal_techeditor_phone' '_journal_volume' '_journal_year' _category journal _type char _definition ; Data items specified by the journal staff. ;
loop_ _name '_journal_coden_ASTM' '_journal_coden_Cambridge' '_journal_coeditor_address' '_journal_coeditor_code' '_journal_coeditor_email' '_journal_coeditor_fax' '_journal_coeditor_name ' '_journal_coeditor_notes' '_journal_coeditor_phone' '_journal_date_accepted' '_journal_date_from_coeditor' '_journal_date_to_coeditor' '_journal_date_printers_final' '_journal_date_printers_first' '_journal_date_proofs_in' '_journal_date_proofs_out' '_journal_date_recd_copyright' '_journal_date_recd_electronic' '_journal_date_recd_hard_copy' '_journal_issue' '_journal_name_full' '_journal_page_first' '_journal_page_last' '_journal_suppl_publ_number' '_journal_suppl_publ_pages' '_journal_techeditor_address' '_journal_techeditor_code' '_journal_techeditor_email' '_journal_techeditor_fax' '_journal_techeditor_name' '_journal_techeditor_notes' '_journal_techeditor_phone' '_journal_volume' '_journal_year' _category journal _type char _definition ; Data items specified by the journal staff. ;
loop_ _name '_journal_coden_ASTM' '_journal_coden_Cambridge' '_journal_coeditor_address' '_journal_coeditor_code' '_journal_coeditor_email' '_journal_coeditor_fax' '_journal_coeditor_name ' '_journal_coeditor_notes' '_journal_coeditor_phone' '_journal_date_accepted' '_journal_date_from_coeditor' '_journal_date_to_coeditor' '_journal_date_printers_final' '_journal_date_printers_first' '_journal_date_proofs_in' '_journal_date_proofs_out' '_journal_date_recd_copyright' '_journal_date_recd_electronic' '_journal_date_recd_hard_copy' '_journal_issue' '_journal_name_full' '_journal_page_first' '_journal_page_last' '_journal_suppl_publ_number' '_journal_suppl_publ_pages' '_journal_techeditor_address' '_journal_techeditor_code' '_journal_techeditor_email' '_journal_techeditor_fax' '_journal_techeditor_name' '_journal_techeditor_notes' '_journal_techeditor_phone' '_journal_volume' '_journal_year' _category journal _type char _definition ; Data items specified by the journal staff. ;
loop_ _name '_journal_coden_ASTM' '_journal_coden_Cambridge' '_journal_coeditor_address' '_journal_coeditor_code' '_journal_coeditor_email' '_journal_coeditor_fax' '_journal_coeditor_name ' '_journal_coeditor_notes' '_journal_coeditor_phone' '_journal_date_accepted' '_journal_date_from_coeditor' '_journal_date_to_coeditor' '_journal_date_printers_final' '_journal_date_printers_first' '_journal_date_proofs_in' '_journal_date_proofs_out' '_journal_date_recd_copyright' '_journal_date_recd_electronic' '_journal_date_recd_hard_copy' '_journal_issue' '_journal_name_full' '_journal_page_first' '_journal_page_last' '_journal_suppl_publ_number' '_journal_suppl_publ_pages' '_journal_techeditor_address' '_journal_techeditor_code' '_journal_techeditor_email' '_journal_techeditor_fax' '_journal_techeditor_name' '_journal_techeditor_notes' '_journal_techeditor_phone' '_journal_volume' '_journal_year' _category journal _type char _definition ; Data items specified by the journal staff. ;
loop_ _name '_journal_coden_ASTM' '_journal_coden_Cambridge' '_journal_coeditor_address' '_journal_coeditor_code' '_journal_coeditor_email' '_journal_coeditor_fax' '_journal_coeditor_name ' '_journal_coeditor_notes' '_journal_coeditor_phone' '_journal_date_accepted' '_journal_date_from_coeditor' '_journal_date_to_coeditor' '_journal_date_printers_final' '_journal_date_printers_first' '_journal_date_proofs_in' '_journal_date_proofs_out' '_journal_date_recd_copyright' '_journal_date_recd_electronic' '_journal_date_recd_hard_copy' '_journal_issue' '_journal_name_full' '_journal_page_first' '_journal_page_last' '_journal_suppl_publ_number' '_journal_suppl_publ_pages' '_journal_techeditor_address' '_journal_techeditor_code' '_journal_techeditor_email' '_journal_techeditor_fax' '_journal_techeditor_name' '_journal_techeditor_notes' '_journal_techeditor_phone' '_journal_volume' '_journal_year' _category journal _type char _definition ; Data items specified by the journal staff. ;
loop_ _name '_journal_coden_ASTM' '_journal_coden_Cambridge' '_journal_coeditor_address' '_journal_coeditor_code' '_journal_coeditor_email' '_journal_coeditor_fax' '_journal_coeditor_name ' '_journal_coeditor_notes' '_journal_coeditor_phone' '_journal_date_accepted' '_journal_date_from_coeditor' '_journal_date_to_coeditor' '_journal_date_printers_final' '_journal_date_printers_first' '_journal_date_proofs_in' '_journal_date_proofs_out' '_journal_date_recd_copyright' '_journal_date_recd_electronic' '_journal_date_recd_hard_copy' '_journal_issue' '_journal_name_full' '_journal_page_first' '_journal_page_last' '_journal_suppl_publ_number' '_journal_suppl_publ_pages' '_journal_techeditor_address' '_journal_techeditor_code' '_journal_techeditor_email' '_journal_techeditor_fax' '_journal_techeditor_name' '_journal_techeditor_notes' '_journal_techeditor_phone' '_journal_volume' '_journal_year' _category journal _type char _definition ; Data items specified by the journal staff. ;
loop_ _name '_journal_coden_ASTM' '_journal_coden_Cambridge' '_journal_coeditor_address' '_journal_coeditor_code' '_journal_coeditor_email' '_journal_coeditor_fax' '_journal_coeditor_name ' '_journal_coeditor_notes' '_journal_coeditor_phone' '_journal_date_accepted' '_journal_date_from_coeditor' '_journal_date_to_coeditor' '_journal_date_printers_final' '_journal_date_printers_first' '_journal_date_proofs_in' '_journal_date_proofs_out' '_journal_date_recd_copyright' '_journal_date_recd_electronic' '_journal_date_recd_hard_copy' '_journal_issue' '_journal_name_full' '_journal_page_first' '_journal_page_last' '_journal_suppl_publ_number' '_journal_suppl_publ_pages' '_journal_techeditor_address' '_journal_techeditor_code' '_journal_techeditor_email' '_journal_techeditor_fax' '_journal_techeditor_name' '_journal_techeditor_notes' '_journal_techeditor_phone' '_journal_volume' '_journal_year' _category journal _type char _definition ; Data items specified by the journal staff. ;
loop_ _name '_journal_coden_ASTM' '_journal_coden_Cambridge' '_journal_coeditor_address' '_journal_coeditor_code' '_journal_coeditor_email' '_journal_coeditor_fax' '_journal_coeditor_name ' '_journal_coeditor_notes' '_journal_coeditor_phone' '_journal_date_accepted' '_journal_date_from_coeditor' '_journal_date_to_coeditor' '_journal_date_printers_final' '_journal_date_printers_first' '_journal_date_proofs_in' '_journal_date_proofs_out' '_journal_date_recd_copyright' '_journal_date_recd_electronic' '_journal_date_recd_hard_copy' '_journal_issue' '_journal_name_full' '_journal_page_first' '_journal_page_last' '_journal_suppl_publ_number' '_journal_suppl_publ_pages' '_journal_techeditor_address' '_journal_techeditor_code' '_journal_techeditor_email' '_journal_techeditor_fax' '_journal_techeditor_name' '_journal_techeditor_notes' '_journal_techeditor_phone' '_journal_volume' '_journal_year' _category journal _type char _definition ; Data items specified by the journal staff. ;
loop_ _name '_journal_coden_ASTM' '_journal_coden_Cambridge' '_journal_coeditor_address' '_journal_coeditor_code' '_journal_coeditor_email' '_journal_coeditor_fax' '_journal_coeditor_name ' '_journal_coeditor_notes' '_journal_coeditor_phone' '_journal_date_accepted' '_journal_date_from_coeditor' '_journal_date_to_coeditor' '_journal_date_printers_final' '_journal_date_printers_first' '_journal_date_proofs_in' '_journal_date_proofs_out' '_journal_date_recd_copyright' '_journal_date_recd_electronic' '_journal_date_recd_hard_copy' '_journal_issue' '_journal_name_full' '_journal_page_first' '_journal_page_last' '_journal_suppl_publ_number' '_journal_suppl_publ_pages' '_journal_techeditor_address' '_journal_techeditor_code' '_journal_techeditor_email' '_journal_techeditor_fax' '_journal_techeditor_name' '_journal_techeditor_notes' '_journal_techeditor_phone' '_journal_volume' '_journal_year' _category journal _type char _definition ; Data items specified by the journal staff. ;
loop_ _name '_journal_coden_ASTM' '_journal_coden_Cambridge' '_journal_coeditor_address' '_journal_coeditor_code' '_journal_coeditor_email' '_journal_coeditor_fax' '_journal_coeditor_name ' '_journal_coeditor_notes' '_journal_coeditor_phone' '_journal_date_accepted' '_journal_date_from_coeditor' '_journal_date_to_coeditor' '_journal_date_printers_final' '_journal_date_printers_first' '_journal_date_proofs_in' '_journal_date_proofs_out' '_journal_date_recd_copyright' '_journal_date_recd_electronic' '_journal_date_recd_hard_copy' '_journal_issue' '_journal_name_full' '_journal_page_first' '_journal_page_last' '_journal_suppl_publ_number' '_journal_suppl_publ_pages' '_journal_techeditor_address' '_journal_techeditor_code' '_journal_techeditor_email' '_journal_techeditor_fax' '_journal_techeditor_name' '_journal_techeditor_notes' '_journal_techeditor_phone' '_journal_volume' '_journal_year' _category journal _type char _definition ; Data items specified by the journal staff. ;
loop_ _name '_journal_coden_ASTM' '_journal_coden_Cambridge' '_journal_coeditor_address' '_journal_coeditor_code' '_journal_coeditor_email' '_journal_coeditor_fax' '_journal_coeditor_name ' '_journal_coeditor_notes' '_journal_coeditor_phone' '_journal_date_accepted' '_journal_date_from_coeditor' '_journal_date_to_coeditor' '_journal_date_printers_final' '_journal_date_printers_first' '_journal_date_proofs_in' '_journal_date_proofs_out' '_journal_date_recd_copyright' '_journal_date_recd_electronic' '_journal_date_recd_hard_copy' '_journal_issue' '_journal_name_full' '_journal_page_first' '_journal_page_last' '_journal_suppl_publ_number' '_journal_suppl_publ_pages' '_journal_techeditor_address' '_journal_techeditor_code' '_journal_techeditor_email' '_journal_techeditor_fax' '_journal_techeditor_name' '_journal_techeditor_notes' '_journal_techeditor_phone' '_journal_volume' '_journal_year' _category journal _type char _definition ; Data items specified by the journal staff. ;
loop_ _name '_journal_coden_ASTM' '_journal_coden_Cambridge' '_journal_coeditor_address' '_journal_coeditor_code' '_journal_coeditor_email' '_journal_coeditor_fax' '_journal_coeditor_name ' '_journal_coeditor_notes' '_journal_coeditor_phone' '_journal_date_accepted' '_journal_date_from_coeditor' '_journal_date_to_coeditor' '_journal_date_printers_final' '_journal_date_printers_first' '_journal_date_proofs_in' '_journal_date_proofs_out' '_journal_date_recd_copyright' '_journal_date_recd_electronic' '_journal_date_recd_hard_copy' '_journal_issue' '_journal_name_full' '_journal_page_first' '_journal_page_last' '_journal_suppl_publ_number' '_journal_suppl_publ_pages' '_journal_techeditor_address' '_journal_techeditor_code' '_journal_techeditor_email' '_journal_techeditor_fax' '_journal_techeditor_name' '_journal_techeditor_notes' '_journal_techeditor_phone' '_journal_volume' '_journal_year' _category journal _type char _definition ; Data items specified by the journal staff. ;
loop_ _name '_journal_coden_ASTM' '_journal_coden_Cambridge' '_journal_coeditor_address' '_journal_coeditor_code' '_journal_coeditor_email' '_journal_coeditor_fax' '_journal_coeditor_name ' '_journal_coeditor_notes' '_journal_coeditor_phone' '_journal_date_accepted' '_journal_date_from_coeditor' '_journal_date_to_coeditor' '_journal_date_printers_final' '_journal_date_printers_first' '_journal_date_proofs_in' '_journal_date_proofs_out' '_journal_date_recd_copyright' '_journal_date_recd_electronic' '_journal_date_recd_hard_copy' '_journal_issue' '_journal_name_full' '_journal_page_first' '_journal_page_last' '_journal_suppl_publ_number' '_journal_suppl_publ_pages' '_journal_techeditor_address' '_journal_techeditor_code' '_journal_techeditor_email' '_journal_techeditor_fax' '_journal_techeditor_name' '_journal_techeditor_notes' '_journal_techeditor_phone' '_journal_volume' '_journal_year' _category journal _type char _definition ; Data items specified by the journal staff. ;
loop_ _name '_journal_coden_ASTM' '_journal_coden_Cambridge' '_journal_coeditor_address' '_journal_coeditor_code' '_journal_coeditor_email' '_journal_coeditor_fax' '_journal_coeditor_name ' '_journal_coeditor_notes' '_journal_coeditor_phone' '_journal_date_accepted' '_journal_date_from_coeditor' '_journal_date_to_coeditor' '_journal_date_printers_final' '_journal_date_printers_first' '_journal_date_proofs_in' '_journal_date_proofs_out' '_journal_date_recd_copyright' '_journal_date_recd_electronic' '_journal_date_recd_hard_copy' '_journal_issue' '_journal_name_full' '_journal_page_first' '_journal_page_last' '_journal_suppl_publ_number' '_journal_suppl_publ_pages' '_journal_techeditor_address' '_journal_techeditor_code' '_journal_techeditor_email' '_journal_techeditor_fax' '_journal_techeditor_name' '_journal_techeditor_notes' '_journal_techeditor_phone' '_journal_volume' '_journal_year' _category journal _type char _definition ; Data items specified by the journal staff. ;
loop_ _name '_journal_coden_ASTM' '_journal_coden_Cambridge' '_journal_coeditor_address' '_journal_coeditor_code' '_journal_coeditor_email' '_journal_coeditor_fax' '_journal_coeditor_name ' '_journal_coeditor_notes' '_journal_coeditor_phone' '_journal_date_accepted' '_journal_date_from_coeditor' '_journal_date_to_coeditor' '_journal_date_printers_final' '_journal_date_printers_first' '_journal_date_proofs_in' '_journal_date_proofs_out' '_journal_date_recd_copyright' '_journal_date_recd_electronic' '_journal_date_recd_hard_copy' '_journal_issue' '_journal_name_full' '_journal_page_first' '_journal_page_last' '_journal_suppl_publ_number' '_journal_suppl_publ_pages' '_journal_techeditor_address' '_journal_techeditor_code' '_journal_techeditor_email' '_journal_techeditor_fax' '_journal_techeditor_name' '_journal_techeditor_notes' '_journal_techeditor_phone' '_journal_volume' '_journal_year' _category journal _type char _definition ; Data items specified by the journal staff. ;
loop_ _name '_journal_coden_ASTM' '_journal_coden_Cambridge' '_journal_coeditor_address' '_journal_coeditor_code' '_journal_coeditor_email' '_journal_coeditor_fax' '_journal_coeditor_name ' '_journal_coeditor_notes' '_journal_coeditor_phone' '_journal_date_accepted' '_journal_date_from_coeditor' '_journal_date_to_coeditor' '_journal_date_printers_final' '_journal_date_printers_first' '_journal_date_proofs_in' '_journal_date_proofs_out' '_journal_date_recd_copyright' '_journal_date_recd_electronic' '_journal_date_recd_hard_copy' '_journal_issue' '_journal_name_full' '_journal_page_first' '_journal_page_last' '_journal_suppl_publ_number' '_journal_suppl_publ_pages' '_journal_techeditor_address' '_journal_techeditor_code' '_journal_techeditor_email' '_journal_techeditor_fax' '_journal_techeditor_name' '_journal_techeditor_notes' '_journal_techeditor_phone' '_journal_volume' '_journal_year' _category journal _type char _definition ; Data items specified by the journal staff. ;
loop_ _name '_journal_coden_ASTM' '_journal_coden_Cambridge' '_journal_coeditor_address' '_journal_coeditor_code' '_journal_coeditor_email' '_journal_coeditor_fax' '_journal_coeditor_name ' '_journal_coeditor_notes' '_journal_coeditor_phone' '_journal_date_accepted' '_journal_date_from_coeditor' '_journal_date_to_coeditor' '_journal_date_printers_final' '_journal_date_printers_first' '_journal_date_proofs_in' '_journal_date_proofs_out' '_journal_date_recd_copyright' '_journal_date_recd_electronic' '_journal_date_recd_hard_copy' '_journal_issue' '_journal_name_full' '_journal_page_first' '_journal_page_last' '_journal_suppl_publ_number' '_journal_suppl_publ_pages' '_journal_techeditor_address' '_journal_techeditor_code' '_journal_techeditor_email' '_journal_techeditor_fax' '_journal_techeditor_name' '_journal_techeditor_notes' '_journal_techeditor_phone' '_journal_volume' '_journal_year' _category journal _type char _definition ; Data items specified by the journal staff. ;
loop_ _name '_journal_coden_ASTM' '_journal_coden_Cambridge' '_journal_coeditor_address' '_journal_coeditor_code' '_journal_coeditor_email' '_journal_coeditor_fax' '_journal_coeditor_name ' '_journal_coeditor_notes' '_journal_coeditor_phone' '_journal_date_accepted' '_journal_date_from_coeditor' '_journal_date_to_coeditor' '_journal_date_printers_final' '_journal_date_printers_first' '_journal_date_proofs_in' '_journal_date_proofs_out' '_journal_date_recd_copyright' '_journal_date_recd_electronic' '_journal_date_recd_hard_copy' '_journal_issue' '_journal_name_full' '_journal_page_first' '_journal_page_last' '_journal_suppl_publ_number' '_journal_suppl_publ_pages' '_journal_techeditor_address' '_journal_techeditor_code' '_journal_techeditor_email' '_journal_techeditor_fax' '_journal_techeditor_name' '_journal_techeditor_notes' '_journal_techeditor_phone' '_journal_volume' '_journal_year' _category journal _type char _definition ; Data items specified by the journal staff. ;
loop_ _name '_journal_coden_ASTM' '_journal_coden_Cambridge' '_journal_coeditor_address' '_journal_coeditor_code' '_journal_coeditor_email' '_journal_coeditor_fax' '_journal_coeditor_name ' '_journal_coeditor_notes' '_journal_coeditor_phone' '_journal_date_accepted' '_journal_date_from_coeditor' '_journal_date_to_coeditor' '_journal_date_printers_final' '_journal_date_printers_first' '_journal_date_proofs_in' '_journal_date_proofs_out' '_journal_date_recd_copyright' '_journal_date_recd_electronic' '_journal_date_recd_hard_copy' '_journal_issue' '_journal_name_full' '_journal_page_first' '_journal_page_last' '_journal_suppl_publ_number' '_journal_suppl_publ_pages' '_journal_techeditor_address' '_journal_techeditor_code' '_journal_techeditor_email' '_journal_techeditor_fax' '_journal_techeditor_name' '_journal_techeditor_notes' '_journal_techeditor_phone' '_journal_volume' '_journal_year' _category journal _type char _definition ; Data items specified by the journal staff. ;
loop_ _name '_journal_coden_ASTM' '_journal_coden_Cambridge' '_journal_coeditor_address' '_journal_coeditor_code' '_journal_coeditor_email' '_journal_coeditor_fax' '_journal_coeditor_name ' '_journal_coeditor_notes' '_journal_coeditor_phone' '_journal_date_accepted' '_journal_date_from_coeditor' '_journal_date_to_coeditor' '_journal_date_printers_final' '_journal_date_printers_first' '_journal_date_proofs_in' '_journal_date_proofs_out' '_journal_date_recd_copyright' '_journal_date_recd_electronic' '_journal_date_recd_hard_copy' '_journal_issue' '_journal_name_full' '_journal_page_first' '_journal_page_last' '_journal_suppl_publ_number' '_journal_suppl_publ_pages' '_journal_techeditor_address' '_journal_techeditor_code' '_journal_techeditor_email' '_journal_techeditor_fax' '_journal_techeditor_name' '_journal_techeditor_notes' '_journal_techeditor_phone' '_journal_volume' '_journal_year' _category journal _type char _definition ; Data items specified by the journal staff. ;
loop_ _name '_journal_coden_ASTM' '_journal_coden_Cambridge' '_journal_coeditor_address' '_journal_coeditor_code' '_journal_coeditor_email' '_journal_coeditor_fax' '_journal_coeditor_name ' '_journal_coeditor_notes' '_journal_coeditor_phone' '_journal_date_accepted' '_journal_date_from_coeditor' '_journal_date_to_coeditor' '_journal_date_printers_final' '_journal_date_printers_first' '_journal_date_proofs_in' '_journal_date_proofs_out' '_journal_date_recd_copyright' '_journal_date_recd_electronic' '_journal_date_recd_hard_copy' '_journal_issue' '_journal_name_full' '_journal_page_first' '_journal_page_last' '_journal_suppl_publ_number' '_journal_suppl_publ_pages' '_journal_techeditor_address' '_journal_techeditor_code' '_journal_techeditor_email' '_journal_techeditor_fax' '_journal_techeditor_name' '_journal_techeditor_notes' '_journal_techeditor_phone' '_journal_volume' '_journal_year' _category journal _type char _definition ; Data items specified by the journal staff. ;
loop_ _name '_journal_coden_ASTM' '_journal_coden_Cambridge' '_journal_coeditor_address' '_journal_coeditor_code' '_journal_coeditor_email' '_journal_coeditor_fax' '_journal_coeditor_name ' '_journal_coeditor_notes' '_journal_coeditor_phone' '_journal_date_accepted' '_journal_date_from_coeditor' '_journal_date_to_coeditor' '_journal_date_printers_final' '_journal_date_printers_first' '_journal_date_proofs_in' '_journal_date_proofs_out' '_journal_date_recd_copyright' '_journal_date_recd_electronic' '_journal_date_recd_hard_copy' '_journal_issue' '_journal_name_full' '_journal_page_first' '_journal_page_last' '_journal_suppl_publ_number' '_journal_suppl_publ_pages' '_journal_techeditor_address' '_journal_techeditor_code' '_journal_techeditor_email' '_journal_techeditor_fax' '_journal_techeditor_name' '_journal_techeditor_notes' '_journal_techeditor_phone' '_journal_volume' '_journal_year' _category journal _type char _definition ; Data items specified by the journal staff. ;
loop_ _name '_journal_coden_ASTM' '_journal_coden_Cambridge' '_journal_coeditor_address' '_journal_coeditor_code' '_journal_coeditor_email' '_journal_coeditor_fax' '_journal_coeditor_name ' '_journal_coeditor_notes' '_journal_coeditor_phone' '_journal_date_accepted' '_journal_date_from_coeditor' '_journal_date_to_coeditor' '_journal_date_printers_final' '_journal_date_printers_first' '_journal_date_proofs_in' '_journal_date_proofs_out' '_journal_date_recd_copyright' '_journal_date_recd_electronic' '_journal_date_recd_hard_copy' '_journal_issue' '_journal_name_full' '_journal_page_first' '_journal_page_last' '_journal_suppl_publ_number' '_journal_suppl_publ_pages' '_journal_techeditor_address' '_journal_techeditor_code' '_journal_techeditor_email' '_journal_techeditor_fax' '_journal_techeditor_name' '_journal_techeditor_notes' '_journal_techeditor_phone' '_journal_volume' '_journal_year' _category journal _type char _definition ; Data items specified by the journal staff. ;
loop_ _name '_journal_coden_ASTM' '_journal_coden_Cambridge' '_journal_coeditor_address' '_journal_coeditor_code' '_journal_coeditor_email' '_journal_coeditor_fax' '_journal_coeditor_name ' '_journal_coeditor_notes' '_journal_coeditor_phone' '_journal_date_accepted' '_journal_date_from_coeditor' '_journal_date_to_coeditor' '_journal_date_printers_final' '_journal_date_printers_first' '_journal_date_proofs_in' '_journal_date_proofs_out' '_journal_date_recd_copyright' '_journal_date_recd_electronic' '_journal_date_recd_hard_copy' '_journal_issue' '_journal_name_full' '_journal_page_first' '_journal_page_last' '_journal_suppl_publ_number' '_journal_suppl_publ_pages' '_journal_techeditor_address' '_journal_techeditor_code' '_journal_techeditor_email' '_journal_techeditor_fax' '_journal_techeditor_name' '_journal_techeditor_notes' '_journal_techeditor_phone' '_journal_volume' '_journal_year' _category journal _type char _definition ; Data items specified by the journal staff. ;
loop_ _name '_journal_coden_ASTM' '_journal_coden_Cambridge' '_journal_coeditor_address' '_journal_coeditor_code' '_journal_coeditor_email' '_journal_coeditor_fax' '_journal_coeditor_name ' '_journal_coeditor_notes' '_journal_coeditor_phone' '_journal_date_accepted' '_journal_date_from_coeditor' '_journal_date_to_coeditor' '_journal_date_printers_final' '_journal_date_printers_first' '_journal_date_proofs_in' '_journal_date_proofs_out' '_journal_date_recd_copyright' '_journal_date_recd_electronic' '_journal_date_recd_hard_copy' '_journal_issue' '_journal_name_full' '_journal_page_first' '_journal_page_last' '_journal_suppl_publ_number' '_journal_suppl_publ_pages' '_journal_techeditor_address' '_journal_techeditor_code' '_journal_techeditor_email' '_journal_techeditor_fax' '_journal_techeditor_name' '_journal_techeditor_notes' '_journal_techeditor_phone' '_journal_volume' '_journal_year' _category journal _type char _definition ; Data items specified by the journal staff. ;
loop_ _name '_journal_coden_ASTM' '_journal_coden_Cambridge' '_journal_coeditor_address' '_journal_coeditor_code' '_journal_coeditor_email' '_journal_coeditor_fax' '_journal_coeditor_name ' '_journal_coeditor_notes' '_journal_coeditor_phone' '_journal_date_accepted' '_journal_date_from_coeditor' '_journal_date_to_coeditor' '_journal_date_printers_final' '_journal_date_printers_first' '_journal_date_proofs_in' '_journal_date_proofs_out' '_journal_date_recd_copyright' '_journal_date_recd_electronic' '_journal_date_recd_hard_copy' '_journal_issue' '_journal_name_full' '_journal_page_first' '_journal_page_last' '_journal_suppl_publ_number' '_journal_suppl_publ_pages' '_journal_techeditor_address' '_journal_techeditor_code' '_journal_techeditor_email' '_journal_techeditor_fax' '_journal_techeditor_name' '_journal_techeditor_notes' '_journal_techeditor_phone' '_journal_volume' '_journal_year' _category journal _type char _definition ; Data items specified by the journal staff. ;
loop_ _name '_journal_coden_ASTM' '_journal_coden_Cambridge' '_journal_coeditor_address' '_journal_coeditor_code' '_journal_coeditor_email' '_journal_coeditor_fax' '_journal_coeditor_name ' '_journal_coeditor_notes' '_journal_coeditor_phone' '_journal_date_accepted' '_journal_date_from_coeditor' '_journal_date_to_coeditor' '_journal_date_printers_final' '_journal_date_printers_first' '_journal_date_proofs_in' '_journal_date_proofs_out' '_journal_date_recd_copyright' '_journal_date_recd_electronic' '_journal_date_recd_hard_copy' '_journal_issue' '_journal_name_full' '_journal_page_first' '_journal_page_last' '_journal_suppl_publ_number' '_journal_suppl_publ_pages' '_journal_techeditor_address' '_journal_techeditor_code' '_journal_techeditor_email' '_journal_techeditor_fax' '_journal_techeditor_name' '_journal_techeditor_notes' '_journal_techeditor_phone' '_journal_volume' '_journal_year' _category journal _type char _definition ; Data items specified by the journal staff. ;
loop_ _name '_journal_coden_ASTM' '_journal_coden_Cambridge' '_journal_coeditor_address' '_journal_coeditor_code' '_journal_coeditor_email' '_journal_coeditor_fax' '_journal_coeditor_name ' '_journal_coeditor_notes' '_journal_coeditor_phone' '_journal_date_accepted' '_journal_date_from_coeditor' '_journal_date_to_coeditor' '_journal_date_printers_final' '_journal_date_printers_first' '_journal_date_proofs_in' '_journal_date_proofs_out' '_journal_date_recd_copyright' '_journal_date_recd_electronic' '_journal_date_recd_hard_copy' '_journal_issue' '_journal_name_full' '_journal_page_first' '_journal_page_last' '_journal_suppl_publ_number' '_journal_suppl_publ_pages' '_journal_techeditor_address' '_journal_techeditor_code' '_journal_techeditor_email' '_journal_techeditor_fax' '_journal_techeditor_name' '_journal_techeditor_notes' '_journal_techeditor_phone' '_journal_volume' '_journal_year' _category journal _type char _definition ; Data items specified by the journal staff. ;
loop_ _name '_journal_coden_ASTM' '_journal_coden_Cambridge' '_journal_coeditor_address' '_journal_coeditor_code' '_journal_coeditor_email' '_journal_coeditor_fax' '_journal_coeditor_name ' '_journal_coeditor_notes' '_journal_coeditor_phone' '_journal_date_accepted' '_journal_date_from_coeditor' '_journal_date_to_coeditor' '_journal_date_printers_final' '_journal_date_printers_first' '_journal_date_proofs_in' '_journal_date_proofs_out' '_journal_date_recd_copyright' '_journal_date_recd_electronic' '_journal_date_recd_hard_copy' '_journal_issue' '_journal_name_full' '_journal_page_first' '_journal_page_last' '_journal_suppl_publ_number' '_journal_suppl_publ_pages' '_journal_techeditor_address' '_journal_techeditor_code' '_journal_techeditor_email' '_journal_techeditor_fax' '_journal_techeditor_name' '_journal_techeditor_notes' '_journal_techeditor_phone' '_journal_volume' '_journal_year' _category journal _type char _definition ; Data items specified by the journal staff. ;
loop_ _name '_journal_coden_ASTM' '_journal_coden_Cambridge' '_journal_coeditor_address' '_journal_coeditor_code' '_journal_coeditor_email' '_journal_coeditor_fax' '_journal_coeditor_name ' '_journal_coeditor_notes' '_journal_coeditor_phone' '_journal_date_accepted' '_journal_date_from_coeditor' '_journal_date_to_coeditor' '_journal_date_printers_final' '_journal_date_printers_first' '_journal_date_proofs_in' '_journal_date_proofs_out' '_journal_date_recd_copyright' '_journal_date_recd_electronic' '_journal_date_recd_hard_copy' '_journal_issue' '_journal_name_full' '_journal_page_first' '_journal_page_last' '_journal_suppl_publ_number' '_journal_suppl_publ_pages' '_journal_techeditor_address' '_journal_techeditor_code' '_journal_techeditor_email' '_journal_techeditor_fax' '_journal_techeditor_name' '_journal_techeditor_notes' '_journal_techeditor_phone' '_journal_volume' '_journal_year' _category journal _type char _definition ; Data items specified by the journal staff. ;
_name '_journal_[]'
_category dictionary_definition
_type null
loop_
_example
_example_detail
;
Example 1 - based on Acta Cryst. file for entry HL0007 [Willis, Beckwith
& Tozer (1991). Acta Cryst. C47, 2276-2277].
;
;
_journal_date_recd_electronic 91-04-15
_journal_date_from_coeditor 91-04-18
_journal_date_accepted 91-04-18
_journal_date_printers_first 91-08-07
_journal_date_proofs_out 91-08-07
_journal_coeditor_code HL0007
_journal_techeditor_code C910963
_journal_coden_ASTM ACSCEE
_journal_name_full 'Acta Crystallographica, Section C'
_journal_year 1991
_journal_volume 47
_journal_issue NOV91
_journal_page_first 2276
_journal_page_last 2277
;
_definition
;
Data items in the _journal_ category record details about the
book keeping entries used by the journal's staff when processing
a CIF submitted for publication.
Normally the creator of a CIF will not specify these data. The
data names are not defined in the Dictionary because they are
for journal use only.
;
_name '_publ_[]'
_category dictionary_definition
_type null
loop_
_example
_example_detail
;
_publ_section_title
;
trans-3-Benzoyl-2-(tert-butyl)-4-(iso-butyl)-1,3-oxazolidin-5-one
;
_publ_section_abstract
; The oxazolidinone ring is a shallow envelope conformation with the
tert-butyl and iso-butyl groups occupying trans-positions with
respect to the ring. The angles at the N atom sum to 356.2\%,
indicating a very small degree of pyramidalization at this atom.
This is consistent with electron delocalization between the N atom
and the carbonyl centre [N-C=O = 1.374(3)\%A].
;
;
;
Example 1 - based on data set TOZ of Willis, Beckwith & Tozer [(1991).
Acta Cryst. C47, 2276-2277].
;
_definition
;
Data items in the _publ_ category are used when submitting a
manuscript for publication.
;
_name '_publ_author_[]'
_category dictionary_definition
_type null
loop_
_example
_example_detail
;
loop_
_publ_author_name
_publ_author_address
'Willis, Anthony C.'
; Research School of Chemistry
Australian National University
GPO Box 4
Canberra, A.C.T.
Australia 2601
;
;
;
Example 1 - based on data set TOZ of Willis, Beckwith & Tozer [(1991).
Acta Cryst. C47, 2276-2277].
;
_definition
;
Data items in the _publ_author_ category record details of
the authors of a manuscript submitted for publication.
;
_name '_publ_author_address'
_category publ_author
_type char
_list both
_example
;
Department
Institute
Street
City and postcode
COUNTRY
;
_definition
;
The address of a publication author. If there is more than one
author this will be looped with _publ_author_name.
;
_name '_publ_author_name'
_category publ_author
_type char
_list both
loop_
_example
'Bleary, Percival R.'
"O'Neil, F.K."
'Van den Bossche, G.'
'Yang, D.-L.'
'Simonov, Yu.A'
_definition
;
The name of a publication author. If there are multiple authors
they will be looped with _publ_author_address. The family name(s)
followed by a comma, precedes the first names or initials.
;
_name '_publ_contact_author'
_category publ
_type char
_example
;
Professor Dr. J.U. Blogs
Department of Structural Chemistry
RRDD Institute of Technology
Building #6-M57
Highho Street
Citytown 64664
COUNTRYHERE
;
_definition
;
The name and address of the author submitting the manuscript and
CIF. This is the person contacted by the journal editorial staff.
;
data_publ_contact_author_email.
_name '_publ_contact_author_email' _category publ _type char loop_ _example name@host.domain.country uur5@banjo.bitnet _definition ; Email address in a form recognisable to international networks. ;
_name '_publ_contact_author_fax'
_category publ
_type char
_example '(12) 34 947 7334'
_definition
;
Facsimile telephone number with international code in
parentheses.
;
data_publ_contact_author_phone.
_name '_publ_contact_author_phone'
_category publ
_type char
_example '(12) 34 947 7330 ext 5543'
_definition
;
Telephone number with international code in parentheses and any
extension number preceded by 'ext'.
;
_name '_publ_contact_letter' _category publ _type char _definition ; A letter submitted to the journal editor by the contact author. ;
data_publ_manuscript_creation.
_name '_publ_manuscript_creation'
_category publ
_type char
_example 'Tex file created by FrameMaker on a Sun 3/280'
_definition
;
A description of the wordprocessor package and computer used to
create the word processed manuscript stored as
_publ_manuscript_processed.
;
_name '_publ_manuscript_incl_[]'
_category dictionary_definition
_type null
loop_
_example
_example_detail
;
;
;
;
_definition
;
Data items in the _publ_manuscript_incl_ category allow
the authors of a manuscript submitted for publication to list
data names that should be added to the standard request list
employed by journal printing software.
;
data_publ_manuscript_incl_extra_.
loop_
_name
'_publ_manuscript_incl_extra_item'
'_publ_manuscript_incl_extra_info'
'_publ_manuscript_incl_extra_defn'
_category publ_manuscript_incl
_type char
_list yes
_example
;
'_atom_site_symmetry_multiplicity' 'to emphasise very special sites' yes
'_chemical_compound_source' 'rare material from unusual source' yes
'_reflns_d_resolution_high' 'the limited data is a problem here' yes
'_crystal_magnetic_permeability' 'a new data quantity needed here' no
;
_definition
;
These data items are used to specify the need to include specific
data into a manuscript which is not normally requested by the
journal. *_item specifies the data name; *_info provides the
reasons for the inclusion; and *_defn flags whether this is a
standard definition or not (flags are 'yes' or 'no'). The example
shows how these three items are looped. Note that *_item names
MUST be enclosed in single quotes.
;
data_publ_manuscript_incl_extra_.
loop_
_name
'_publ_manuscript_incl_extra_item'
'_publ_manuscript_incl_extra_info'
'_publ_manuscript_incl_extra_defn'
_category publ_manuscript_incl
_type char
_list yes
_example
;
'_atom_site_symmetry_multiplicity' 'to emphasise very special sites' yes
'_chemical_compound_source' 'rare material from unusual source' yes
'_reflns_d_resolution_high' 'the limited data is a problem here' yes
'_crystal_magnetic_permeability' 'a new data quantity needed here' no
;
_definition
;
These data items are used to specify the need to include specific
data into a manuscript which is not normally requested by the
journal. *_item specifies the data name; *_info provides the
reasons for the inclusion; and *_defn flags whether this is a
standard definition or not (flags are 'yes' or 'no'). The example
shows how these three items are looped. Note that *_item names
MUST be enclosed in single quotes.
;
data_publ_manuscript_incl_extra_.
loop_
_name
'_publ_manuscript_incl_extra_item'
'_publ_manuscript_incl_extra_info'
'_publ_manuscript_incl_extra_defn'
_category publ_manuscript_incl
_type char
_list yes
_example
;
'_atom_site_symmetry_multiplicity' 'to emphasise very special sites' yes
'_chemical_compound_source' 'rare material from unusual source' yes
'_reflns_d_resolution_high' 'the limited data is a problem here' yes
'_crystal_magnetic_permeability' 'a new data quantity needed here' no
;
_definition
;
These data items are used to specify the need to include specific
data into a manuscript which is not normally requested by the
journal. *_item specifies the data name; *_info provides the
reasons for the inclusion; and *_defn flags whether this is a
standard definition or not (flags are 'yes' or 'no'). The example
shows how these three items are looped. Note that *_item names
MUST be enclosed in single quotes.
;
data_publ_manuscript_processed.
_name '_publ_manuscript_processed'
_category publ
_type char
_definition
;
The full manuscript of a paper (excluding possibly the figures
and the tables) output in ASCII characters from a word processor.
Information about the generation of this data item must be
specified in the data item _publ_manuscript_creation.
;
_name '_publ_manuscript_text'
_category publ
_type char
_definition
;
The full manuscript of a paper (excluding figures and possibly
the tables) output as standard ASCII text.
;
data_publ_requested_coeditor_name.
_name '_publ_requested_coeditor_name'
_category publ
_type char
_definition
;
The Co-editor's name requested to process the submitted
manuscript.
;
_name '_publ_requested_journal' _category publ _type char _definition ; The journal's name requested for publication. ;
loop_
_name
'_publ_section_title'
'_publ_section_abstract'
'_publ_section_comment'
'_publ_section_introduction'
'_publ_section_experimental'
'_publ_section_exptl_prep'
'_publ_section_exptl_refinement'
'_publ_section_discussion'
'_publ_section_acknowledgements'
'_publ_section_references'
'_publ_section_figure_captions'
'_publ_section_table_legends'
_category publ
_type char
_definition
;
The sections of a manuscript if submitted in parts. As an alter-
native see _publ_manuscript_text and _publ_manuscript_processed.
The _publ_section_exptl_* items are preferred for separating
the chemical preparation and refinement aspects of the
experimental description.
;
loop_
_name
'_publ_section_title'
'_publ_section_abstract'
'_publ_section_comment'
'_publ_section_introduction'
'_publ_section_experimental'
'_publ_section_exptl_prep'
'_publ_section_exptl_refinement'
'_publ_section_discussion'
'_publ_section_acknowledgements'
'_publ_section_references'
'_publ_section_figure_captions'
'_publ_section_table_legends'
_category publ
_type char
_definition
;
The sections of a manuscript if submitted in parts. As an alter-
native see _publ_manuscript_text and _publ_manuscript_processed.
The _publ_section_exptl_* items are preferred for separating
the chemical preparation and refinement aspects of the
experimental description.
;
loop_
_name
'_publ_section_title'
'_publ_section_abstract'
'_publ_section_comment'
'_publ_section_introduction'
'_publ_section_experimental'
'_publ_section_exptl_prep'
'_publ_section_exptl_refinement'
'_publ_section_discussion'
'_publ_section_acknowledgements'
'_publ_section_references'
'_publ_section_figure_captions'
'_publ_section_table_legends'
_category publ
_type char
_definition
;
The sections of a manuscript if submitted in parts. As an alter-
native see _publ_manuscript_text and _publ_manuscript_processed.
The _publ_section_exptl_* items are preferred for separating
the chemical preparation and refinement aspects of the
experimental description.
;
loop_
_name
'_publ_section_title'
'_publ_section_abstract'
'_publ_section_comment'
'_publ_section_introduction'
'_publ_section_experimental'
'_publ_section_exptl_prep'
'_publ_section_exptl_refinement'
'_publ_section_discussion'
'_publ_section_acknowledgements'
'_publ_section_references'
'_publ_section_figure_captions'
'_publ_section_table_legends'
_category publ
_type char
_definition
;
The sections of a manuscript if submitted in parts. As an alter-
native see _publ_manuscript_text and _publ_manuscript_processed.
The _publ_section_exptl_* items are preferred for separating
the chemical preparation and refinement aspects of the
experimental description.
;
loop_
_name
'_publ_section_title'
'_publ_section_abstract'
'_publ_section_comment'
'_publ_section_introduction'
'_publ_section_experimental'
'_publ_section_exptl_prep'
'_publ_section_exptl_refinement'
'_publ_section_discussion'
'_publ_section_acknowledgements'
'_publ_section_references'
'_publ_section_figure_captions'
'_publ_section_table_legends'
_category publ
_type char
_definition
;
The sections of a manuscript if submitted in parts. As an alter-
native see _publ_manuscript_text and _publ_manuscript_processed.
The _publ_section_exptl_* items are preferred for separating
the chemical preparation and refinement aspects of the
experimental description.
;
loop_
_name
'_publ_section_title'
'_publ_section_abstract'
'_publ_section_comment'
'_publ_section_introduction'
'_publ_section_experimental'
'_publ_section_exptl_prep'
'_publ_section_exptl_refinement'
'_publ_section_discussion'
'_publ_section_acknowledgements'
'_publ_section_references'
'_publ_section_figure_captions'
'_publ_section_table_legends'
_category publ
_type char
_definition
;
The sections of a manuscript if submitted in parts. As an alter-
native see _publ_manuscript_text and _publ_manuscript_processed.
The _publ_section_exptl_* items are preferred for separating
the chemical preparation and refinement aspects of the
experimental description.
;
loop_
_name
'_publ_section_title'
'_publ_section_abstract'
'_publ_section_comment'
'_publ_section_introduction'
'_publ_section_experimental'
'_publ_section_exptl_prep'
'_publ_section_exptl_refinement'
'_publ_section_discussion'
'_publ_section_acknowledgements'
'_publ_section_references'
'_publ_section_figure_captions'
'_publ_section_table_legends'
_category publ
_type char
_definition
;
The sections of a manuscript if submitted in parts. As an alter-
native see _publ_manuscript_text and _publ_manuscript_processed.
The _publ_section_exptl_* items are preferred for separating
the chemical preparation and refinement aspects of the
experimental description.
;
loop_
_name
'_publ_section_title'
'_publ_section_abstract'
'_publ_section_comment'
'_publ_section_introduction'
'_publ_section_experimental'
'_publ_section_exptl_prep'
'_publ_section_exptl_refinement'
'_publ_section_discussion'
'_publ_section_acknowledgements'
'_publ_section_references'
'_publ_section_figure_captions'
'_publ_section_table_legends'
_category publ
_type char
_definition
;
The sections of a manuscript if submitted in parts. As an alter-
native see _publ_manuscript_text and _publ_manuscript_processed.
The _publ_section_exptl_* items are preferred for separating
the chemical preparation and refinement aspects of the
experimental description.
;
loop_
_name
'_publ_section_title'
'_publ_section_abstract'
'_publ_section_comment'
'_publ_section_introduction'
'_publ_section_experimental'
'_publ_section_exptl_prep'
'_publ_section_exptl_refinement'
'_publ_section_discussion'
'_publ_section_acknowledgements'
'_publ_section_references'
'_publ_section_figure_captions'
'_publ_section_table_legends'
_category publ
_type char
_definition
;
The sections of a manuscript if submitted in parts. As an alter-
native see _publ_manuscript_text and _publ_manuscript_processed.
The _publ_section_exptl_* items are preferred for separating
the chemical preparation and refinement aspects of the
experimental description.
;
loop_
_name
'_publ_section_title'
'_publ_section_abstract'
'_publ_section_comment'
'_publ_section_introduction'
'_publ_section_experimental'
'_publ_section_exptl_prep'
'_publ_section_exptl_refinement'
'_publ_section_discussion'
'_publ_section_acknowledgements'
'_publ_section_references'
'_publ_section_figure_captions'
'_publ_section_table_legends'
_category publ
_type char
_definition
;
The sections of a manuscript if submitted in parts. As an alter-
native see _publ_manuscript_text and _publ_manuscript_processed.
The _publ_section_exptl_* items are preferred for separating
the chemical preparation and refinement aspects of the
experimental description.
;
loop_
_name
'_publ_section_title'
'_publ_section_abstract'
'_publ_section_comment'
'_publ_section_introduction'
'_publ_section_experimental'
'_publ_section_exptl_prep'
'_publ_section_exptl_refinement'
'_publ_section_discussion'
'_publ_section_acknowledgements'
'_publ_section_references'
'_publ_section_figure_captions'
'_publ_section_table_legends'
_category publ
_type char
_definition
;
The sections of a manuscript if submitted in parts. As an alter-
native see _publ_manuscript_text and _publ_manuscript_processed.
The _publ_section_exptl_* items are preferred for separating
the chemical preparation and refinement aspects of the
experimental description.
;
loop_
_name
'_publ_section_title'
'_publ_section_abstract'
'_publ_section_comment'
'_publ_section_introduction'
'_publ_section_experimental'
'_publ_section_exptl_prep'
'_publ_section_exptl_refinement'
'_publ_section_discussion'
'_publ_section_acknowledgements'
'_publ_section_references'
'_publ_section_figure_captions'
'_publ_section_table_legends'
_category publ
_type char
_definition
;
The sections of a manuscript if submitted in parts. As an alter-
native see _publ_manuscript_text and _publ_manuscript_processed.
The _publ_section_exptl_* items are preferred for separating
the chemical preparation and refinement aspects of the
experimental description.
;
_name '_refine_[]'
_category dictionary_definition
_type null
loop_
_example
_example_detail
;
_refine_special_details sfls:_F_calc_weight_full_matrix
_refine_ls_structure_factor_coef F
_refine_ls_matrix_type full
_refine_ls_weighting_scheme 'calc w=1/(\s^2^(F)+0.0004F^2^)'
_refine_ls_hydrogen_treatment 'refxyz except H332B noref'
_refine_ls_extinction_method Zachariasen
_refine_ls_extinction_coef 3514(42)
_refine_ls_extinction_expression
'equ(22) p292 "Crystallographic Computing" (1970)'
_refine_ls_abs_structure_details
; The absolute configuration was assigned to agree with the known
chirality at C3 arising from its precursor l-leucine.
;
_refine_ls_abs_structure_Flack 0
_refine_ls_number_reflns 1408
_refine_ls_number_parameters 272
_refine_ls_number_restraints 0
_refine_ls_number_constraints 0
_refine_ls_R_factor_all .038
_refine_ls_R_factor_obs .034
_refine_ls_wR_factor_all .044
_refine_ls_wR_factor_obs .042
_refine_ls_goodness_of_fit_all 1.462
_refine_ls_goodness_of_fit_obs 1.515
_refine_ls_shift/esd_max .535
_refine_ls_shift/esd_mean .044
_refine_diff_density_min -.108
_refine_diff_density_max .131
;
;
Example 1 - based on data set TOZ of Willis, Beckwith & Tozer [(1991).
Acta Cryst. C47, 2276-2277].
;
_definition
;
Data items in the _refine_ category record details about the
structure refinement parameters.
;
loop_
_name
'_refine_diff_density_max'
'_refine_diff_density_min'
'_refine_diff_density_rms'
_category refine
_type numb
_type_conditions esd
loop_
_units_extension
_units_description
_units_conversion
' '
'electrons per cubic Angstrom'
*1.0
'_pm'
'electrons per cubic picometre'
*1.0E+6
'_nm'
'electrons per cubic nanometre'
/1000.
_definition
;
The largest, smallest and root-mean-square-deviation of the
electron density in the final difference Fourier map. The *_rms
value is measured with respect to the arithmetic mean density,
and is derived from summations over each grid point in the
asymmetric unit of the cell. This quantity is useful for
assessing the significance of *_min and *_max values, and also
for defining suitable contour levels.
;
loop_
_name
'_refine_diff_density_max'
'_refine_diff_density_min'
'_refine_diff_density_rms'
_category refine
_type numb
_type_conditions esd
loop_
_units_extension
_units_description
_units_conversion
' '
'electrons per cubic Angstrom'
*1.0
'_pm'
'electrons per cubic picometre'
*1.0E+6
'_nm'
'electrons per cubic nanometre'
/1000.
_definition
;
The largest, smallest and root-mean-square-deviation of the
electron density in the final difference Fourier map. The *_rms
value is measured with respect to the arithmetic mean density,
and is derived from summations over each grid point in the
asymmetric unit of the cell. This quantity is useful for
assessing the significance of *_min and *_max values, and also
for defining suitable contour levels.
;
loop_
_name
'_refine_diff_density_max'
'_refine_diff_density_min'
'_refine_diff_density_rms'
_category refine
_type numb
_type_conditions esd
loop_
_units_extension
_units_description
_units_conversion
' '
'electrons per cubic Angstrom'
*1.0
'_pm'
'electrons per cubic picometre'
*1.0E+6
'_nm'
'electrons per cubic nanometre'
/1000.
_definition
;
The largest, smallest and root-mean-square-deviation of the
electron density in the final difference Fourier map. The *_rms
value is measured with respect to the arithmetic mean density,
and is derived from summations over each grid point in the
asymmetric unit of the cell. This quantity is useful for
assessing the significance of *_min and *_max values, and also
for defining suitable contour levels.
;
data_refine_ls_abs_structure_details.
_name '_refine_ls_abs_structure_details'
_category refine
_type char
_definition
;
The nature of the absolute structure and how it was determined.
For example, to describe the nature of the Friedel data used.
;
data_refine_ls_abs_structure_Flack.
_name '_refine_ls_abs_structure_Flack'
_category refine
_type numb
_type_conditions esd
_definition
;
This measure of absolute structure (enantiomorph or polarity) is
defined in the paper by Flack, H. D. (1983). Acta Cryst. A39,
876-881. The value must be between 0. and 1. with an e.s.d.
;
data_refine_ls_abs_structure_Rogers.
_name '_refine_ls_abs_structure_Rogers'
_category refine
_type numb
_type_conditions esd
_definition
;
This measure of absolute structure (enantiomorph or polarity) is
defined in the paper by Rogers, D. (1981). Acta Cryst. A37,
734-741.
;
data_refine_ls_extinction_coef.
_name '_refine_ls_extinction_coef'
_category refine
_type numb
_type_conditions esd
_example 3472(52)
_example_detail 'Zachariasen coefficient r* = 0.347(5) E04'
_definition
;
The extinction coefficient used to calculate the correction
factor applied to the structure-factor data. The nature of the
extinction coefficient is given in the definitions of
_refine_ls_extinction_expression & _refine_ls_extinction_method.
For the 'Zachariasen' method it will be the r* value; for the
'B-C type 1 isotropic' method it is the 'g' value, and for 'B-C
type 2 isotropic' corrections it is the 'rho' value. Note that
the magnitude of these values is usually of the order of 10000.
;
data_refine_ls_extinction_expression.
_name '_refine_ls_extinction_expression'
_category refine
_type char
_example 'Equ (22) p292 "Crystal. Computing" Munksgaard 1970'
_definition
;
A description or reference of the extinction correction equation
used to apply the data item _refine_ls_extinction_coef. This
information must be sufficient to reproduce the extinction
correction factors applied to the structure factors.
;
data_refine_ls_extinction_method.
_name '_refine_ls_extinction_method'
_category refine
_type char
_enumeration_default 'Zachariasen'
_example 'B-C type 2 Gaussian isotropic'
_definition
;
A description of the extinction correction method applied with
the data item _refine_ls_extinction_coef. This description should
include information about the correction method 'Becker-Coppens'
[Becker, P.J. & Coppens, P. (1974) Acta Cryst. A30, 129-153]
or 'Zachariasen' [Zachariasen, W.H. (1967) Acta Cryst. 23, 558-
564]. The latter is sometimes referred to as the 'Larson' method
[Larson, A.C. (1967) Acta Cryst. 23, 664-665] even though it
employs Zachariasen's formula. The Becker-Coppens procedure is
referred to as 'type 1' when correcting secondary extinction
dominated by the mosaic spread; as 'type 2' when secondary
extinction is dominated by particle size and includes a primary
extinction component; and as 'mixed' when there is a mixture of
types 1 and 2. For the B-C method it is also necessary to set the
mosaic distribution as either 'Gaussian' or 'Lorentzian'; and
the nature of the extinction as 'isotropic' or 'anisotropic'.
Note that if either the 'mixed' or 'anisotropic' corrections
are applied the multiple coefficients cannot be contained in
*_extinction_coef and must be listed in _refine_special_details.
;
data_refine_ls_goodness_of_fit_.
loop_
_name
'_refine_ls_goodness_of_fit_all'
'_refine_ls_goodness_of_fit_obs'
_category refine
_type numb
_type_conditions esd
_enumeration_range 0.0:
_definition
;
The least-squares goodness-of-fit parameter S for all data, and
for observed data, after the final cycle of refinement. Ideally
account should be taken of parameters restrained in the least
squares. The goodness-of-fit parameter S is defined as
S = [sum(w|Ym-Yc|^2^) / (Nref-Nparam)]^1/2^
where the sum is over the specified reflection data; Nref is the
number of reflections used in the refinement; Nparam is the
number of refined parameters; Ym and Yc are the measured and
calculated coefficients specified in
_refine_ls_structure_factor_coef; and w is the least-squares
weight [1/(e.s.d. squared)]. See also _refine_ls_restrained_S_
definitions.
;
data_refine_ls_goodness_of_fit_.
loop_
_name
'_refine_ls_goodness_of_fit_all'
'_refine_ls_goodness_of_fit_obs'
_category refine
_type numb
_type_conditions esd
_enumeration_range 0.0:
_definition
;
The least-squares goodness-of-fit parameter S for all data, and
for observed data, after the final cycle of refinement. Ideally
account should be taken of parameters restrained in the least
squares. The goodness-of-fit parameter S is defined as
S = [sum(w|Ym-Yc|^2^) / (Nref-Nparam)]^1/2^
where the sum is over the specified reflection data; Nref is the
number of reflections used in the refinement; Nparam is the
number of refined parameters; Ym and Yc are the measured and
calculated coefficients specified in
_refine_ls_structure_factor_coef; and w is the least-squares
weight [1/(e.s.d. squared)]. See also _refine_ls_restrained_S_
definitions.
;
data_refine_ls_hydrogen_treatment.
_name '_refine_ls_hydrogen_treatment' _category refine _type char loop_ _enumeration _enumeration_detail refall 'refined all H parameters' refxyz 'refined H coordinates only' refU 'refined H U only' noref 'no refinement of H parameters' undef 'not defined' _enumeration_default undef _definition ; Treatment of hydrogen atoms in the least-squares refinement. ;
_name '_refine_ls_matrix_type' _category refine _type char loop_ _enumeration _enumeration_detail full 'full' fullcycle 'full with fixed elements per cycle' atomblock 'block diagonal per atom' userblock 'user-defined blocks' diagonal 'diagonal elements only' sparse 'selected elements only' _enumeration_default full _definition ; Type of matrix used to accumulate the least-squares derivatives. ;
data_refine_ls_number_constraints.
_name '_refine_ls_number_constraints'
_category refine
_type numb
_enumeration_range 0:
_enumeration_default 0
_definition
;
The number of constrained (non-refined or dependent) parameters
in the least-squares process. These may be due to symmetry or any
other constraint process (e.g. rigid-body refinement). See also
_atom_site_constraints and _atom_site_refinement_flags. A general
description of constraints may appear in _refine_special_details.
;
data_refine_ls_number_parameters.
_name '_refine_ls_number_parameters'
_category refine
_type numb
_enumeration_range 0:
_definition
;
The number of parameters refined in the least-squares process. If
possible this number should include some contribution from the
restrained parameters.The restrained parameters are distinct from
the constrained parameters (where one or more parameters are
linearly dependent on the refined value of another). Least-
squares restraints often depend on geometry or energy consider-
ations and this makes their direct contribution to this number,
and to the goodness-of-fit calculation, difficult to assess.
;
_name '_refine_ls_number_reflns' _category refine _type numb _enumeration_range 0: _definition ; Number of reflections contributing to least-squares derivatives. ;
data_refine_ls_number_restraints.
_name '_refine_ls_number_restraints'
_category refine
_type numb
_enumeration_range 0:
_definition
;
The number of restrained parameters. These are parameters which
are not directly dependent on another refined parameter. Often
restrained parameters involve geometry or energy dependencies.
See also _atom_site_constraints and _atom_site_refinement_flags.
A general description of refinement constraints may appear in
_refine_special_details.
;
loop_
_name
'_refine_ls_R_factor_all'
'_refine_ls_R_factor_obs'
_category refine
_type numb
_enumeration_range 0.0:
_definition
;
Residual factors for all reflection data, and for reflection data
classified as 'observed' (see _reflns_observed_criterion).
R = (sum||Fm|-|Fc|| / sum|Fm|); Fm and Fc are measured and
calculated structure factors. This is the conventional R factor.
See also _refine_ls_wR_factor_ definitions.
;
loop_
_name
'_refine_ls_R_factor_all'
'_refine_ls_R_factor_obs'
_category refine
_type numb
_enumeration_range 0.0:
_definition
;
Residual factors for all reflection data, and for reflection data
classified as 'observed' (see _reflns_observed_criterion).
R = (sum||Fm|-|Fc|| / sum|Fm|); Fm and Fc are measured and
calculated structure factors. This is the conventional R factor.
See also _refine_ls_wR_factor_ definitions.
;
loop_
_name
'_refine_ls_restrained_S_all'
'_refine_ls_restrained_S_obs'
_category refine
_type numb
_enumeration_range 0.0:
_definition
;
The least-squares goodness-of-fit parameter S' for all data, and
for observed data, after the final cycle of least squares. This
parameter explicitly includes the restraints applied in the
least-squares process.
S' = {[sum(w|Ym-Yc|^2^) + sumr(wr|Pc-Pt|^2^)]
/ (Nref+Nrestr-Nparam)}^1/2^
where the sum is over the specified reflection data; sumr is over
the restraint data; Nref is the number of reflections used in the
refinement (see _refine_ls_number_reflns); Nparam is the number
of refined parameters (see _refine_ls_number_parameters); Nrestr
is the number of restraints (see _refine_ls_number_restraints);
Ym and Yc are the measured and calculated coefficients specified
in _refine_ls_structure_factor_coef; Pc and Pt are the calculated
and target restraint values; w is the least-squares reflection
weight [1/(e.s.d. squared)] and wr is the restraint weight.
See also _refine_ls_goodness_of_fit_ definitions.
;
loop_
_name
'_refine_ls_restrained_S_all'
'_refine_ls_restrained_S_obs'
_category refine
_type numb
_enumeration_range 0.0:
_definition
;
The least-squares goodness-of-fit parameter S' for all data, and
for observed data, after the final cycle of least squares. This
parameter explicitly includes the restraints applied in the
least-squares process.
S' = {[sum(w|Ym-Yc|^2^) + sumr(wr|Pc-Pt|^2^)]
/ (Nref+Nrestr-Nparam)}^1/2^
where the sum is over the specified reflection data; sumr is over
the restraint data; Nref is the number of reflections used in the
refinement (see _refine_ls_number_reflns); Nparam is the number
of refined parameters (see _refine_ls_number_parameters); Nrestr
is the number of restraints (see _refine_ls_number_restraints);
Ym and Yc are the measured and calculated coefficients specified
in _refine_ls_structure_factor_coef; Pc and Pt are the calculated
and target restraint values; w is the least-squares reflection
weight [1/(e.s.d. squared)] and wr is the restraint weight.
See also _refine_ls_goodness_of_fit_ definitions.
;
loop_
_name
'_refine_ls_shift/esd_max'
'_refine_ls_shift/esd_mean'
_category refine
_type numb
_enumeration_range 0.0:
_definition
;
The largest and the average ratios of the final least-squares
parameter shift divided by the final estimated standard deviation
;
loop_
_name
'_refine_ls_shift/esd_max'
'_refine_ls_shift/esd_mean'
_category refine
_type numb
_enumeration_range 0.0:
_definition
;
The largest and the average ratios of the final least-squares
parameter shift divided by the final estimated standard deviation
;
data_refine_ls_structure_factor_coef.
_name '_refine_ls_structure_factor_coef'
_category refine
_type char
loop_
_enumeration
_enumeration_detail
Inet
'net intensity'
Fsqd
'structure factor squared'
F
'structure factor magnitude'
_enumeration_default F
_definition
;
Structure-factor coefficient |F|, F^2^ or I, used in the least-
squares refinement process.
;
data_refine_ls_weighting_details.
_name '_refine_ls_weighting_details'
_category refine
_type char
_example
;
Sigdel model of Konnert-Hendrickson:
Sigdel = Afsig + Bfsig*(sin(theta)/lambda-1/6)
Afsig = 22.0, Bfsig = 150.0 at the beginning of refinement.
Afsig = 16.0, Bfsig = 60.0 at the end of refinement.
;
_definition
;
A description of special aspects of the weighting scheme used
in least-squares refinement. Used to describe the weighting
when the value of _refine_ls_weighting_scheme is specified
as 'calc'.
;
data_refine_ls_weighting_scheme.
_name '_refine_ls_weighting_scheme'
_category refine
_type char
loop_
_enumeration
_enumeration_detail
sigma
"based on measured e.s.d.'s"
unit
'unit or no weights applied'
calc
'calculated weights applied'
_enumeration_default sigma
_definition
;
The weighting scheme applied in the least-squares process. The
standard code may be followed by a description of the weight.
;
loop_
_name
'_refine_ls_wR_factor_all'
'_refine_ls_wR_factor_obs'
_category refine
_type numb
_enumeration_range 0.0:
_definition
;
Residual factors for all reflection data, and for reflection data
classified as 'observed' (see _reflns_observed_criterion).
wR = [sum(w|Ym-Yc|^2^) / sum(wYm^2^)]^1/2^ where Ym and Yc are
the measured and calculated coefficients specified by the
_refine_ls_structure_factor_coef; w is the least-squares weight.
See also the _refine_ls_R_factor_ definitions.
;
loop_
_name
'_refine_ls_wR_factor_all'
'_refine_ls_wR_factor_obs'
_category refine
_type numb
_enumeration_range 0.0:
_definition
;
Residual factors for all reflection data, and for reflection data
classified as 'observed' (see _reflns_observed_criterion).
wR = [sum(w|Ym-Yc|^2^) / sum(wYm^2^)]^1/2^ where Ym and Yc are
the measured and calculated coefficients specified by the
_refine_ls_structure_factor_coef; w is the least-squares weight.
See also the _refine_ls_R_factor_ definitions.
;
_name '_refine_special_details' _category refine _type char _definition ; Description of special aspects of the refinement process. ;
_name '_refln_[]'
_category dictionary_definition
_type null
loop_
_example
_example_detail
;
loop_
_refln_index_h
_refln_index_k
_refln_index_l
_refln_F_squared_calc
_refln_F_squared_meas
_refln_F_squared_sigma
_refln_observed_status
2 0 0 85.57 58.90 1.45 o
3 0 0 15718.18 15631.06 30.40 o
4 0 0 55613.11 49840.09 61.86 o
5 0 0 246.85 241.86 10.02 o
6 0 0 82.16 69.97 1.93 o
7 0 0 1133.62 947.79 11.78 o
8 0 0 2558.04 2453.33 20.44 o
9 0 0 283.88 393.66 7.79 o
10 0 0 283.70 171.98 4.26 o
;
;
Example 1 - based on data set fetod of Todres, Yanovsky, Ermekov & Struchkov
[(1993). Acta Cryst. C49, 1352-1354].
;
_definition
;
Data items in the _refln_ category record details about the
reflection data used to determine the _atom_site_ data items.
The _refln_ data items refer to individual reflections and must
be included in loop lists.
The _reflns_ data items specify the parameters that apply to all
reflections. The _reflns_ data items are not looped.
;
loop_
_name
'_refln_A_calc'
'_refln_A_meas'
_category refln
_type numb
_list yes
_list_reference _list_reference
_definition
;
Calculated, measured structure-factor component A =|F|cos(phase)
in electrons.
;
loop_
_name
'_refln_A_calc'
'_refln_A_meas'
_category refln
_type numb
_list yes
_list_reference _list_reference
_definition
;
Calculated, measured structure-factor component A =|F|cos(phase)
in electrons.
;
loop_
_name
'_refln_B_calc'
'_refln_B_meas'
_category refln
_type numb
_list yes
_list_reference _list_reference
_definition
;
Calculated, measured structure-factor component B =|F|sin(phase)
in electrons.
;
loop_
_name
'_refln_B_calc'
'_refln_B_meas'
_category refln
_type numb
_list yes
_list_reference _list_reference
_definition
;
Calculated, measured structure-factor component B =|F|sin(phase)
in electrons.
;
_name '_refln_crystal_id'
_category refln
_type char
_list yes
_list_link_parent '_exptl_crystal_id'
_list_reference _list_reference
_definition
;
Code identifying each crystal if multiple crystals are used. Is
used to link with _exptl_crystal_id in the _exptl_crystal_ list.
;
loop_
_name
'_refln_F_calc'
'_refln_F_meas'
'_refln_F_sigma'
_category refln
_type numb
_list yes
_list_reference _list_reference
_definition
;
The calculated, measured and standard deviation (derived from
measured data) of the structure factors, in electrons.
;
loop_
_name
'_refln_F_calc'
'_refln_F_meas'
'_refln_F_sigma'
_category refln
_type numb
_list yes
_list_reference _list_reference
_definition
;
The calculated, measured and standard deviation (derived from
measured data) of the structure factors, in electrons.
;
loop_
_name
'_refln_F_calc'
'_refln_F_meas'
'_refln_F_sigma'
_category refln
_type numb
_list yes
_list_reference _list_reference
_definition
;
The calculated, measured and standard deviation (derived from
measured data) of the structure factors, in electrons.
;
loop_
_name
'_refln_F_squared_calc'
'_refln_F_squared_meas'
'_refln_F_squared_sigma'
_category refln
_type numb
_list yes
_list_reference _list_reference
_definition
;
Calculated, measured and estimated standard deviations of the
squared structure factors, in electrons squared.
;
loop_
_name
'_refln_F_squared_calc'
'_refln_F_squared_meas'
'_refln_F_squared_sigma'
_category refln
_type numb
_list yes
_list_reference _list_reference
_definition
;
Calculated, measured and estimated standard deviations of the
squared structure factors, in electrons squared.
;
loop_
_name
'_refln_F_squared_calc'
'_refln_F_squared_meas'
'_refln_F_squared_sigma'
_category refln
_type numb
_list yes
_list_reference _list_reference
_definition
;
Calculated, measured and estimated standard deviations of the
squared structure factors, in electrons squared.
;
loop_ _name '_refln_index_h' '_refln_index_k' '_refln_index_l' _category refln _type numb _list yes _list_mandatory yes _definition ; Miller indices of the reflection. ;
loop_ _name '_refln_index_h' '_refln_index_k' '_refln_index_l' _category refln _type numb _list yes _list_mandatory yes _definition ; Miller indices of the reflection. ;
loop_ _name '_refln_index_h' '_refln_index_k' '_refln_index_l' _category refln _type numb _list yes _list_mandatory yes _definition ; Miller indices of the reflection. ;
loop_
_name
'_refln_intensity_calc'
'_refln_intensity_meas'
'_refln_intensity_sigma'
_category refln
_type numb
_list yes
_list_reference _list_reference
_definition
;
The calculated, measured and standard deviation (derived from
measured data) of the intensity, in the measured units.
;
loop_
_name
'_refln_intensity_calc'
'_refln_intensity_meas'
'_refln_intensity_sigma'
_category refln
_type numb
_list yes
_list_reference _list_reference
_definition
;
The calculated, measured and standard deviation (derived from
measured data) of the intensity, in the measured units.
;
loop_
_name
'_refln_intensity_calc'
'_refln_intensity_meas'
'_refln_intensity_sigma'
_category refln
_type numb
_list yes
_list_reference _list_reference
_definition
;
The calculated, measured and standard deviation (derived from
measured data) of the intensity, in the measured units.
;
data_refln_mean_path_length_tbar.
_name '_refln_mean_path_length_tbar' _category refln _type numb _list yes _list_reference _list_reference loop_ _units_extension _units_description _units_conversion ' ' 'millimetres' *1.0 '_cm' 'centimetres' *10.0 _definition ; Mean path length through the crystal for this reflection. ;
_name '_refln_observed_status'
_category refln
_type char
_list yes
_list_reference _list_reference
loop_
_enumeration
_enumeration_detail
o
'observed by _reflns_observed_criterion'
<
'unobserved by _reflns_observed_criterion'
-
'systematically absent reflection'
x
'unreliable measurement -- not used'
_enumeration_default o
_definition
;
Classification of a reflection. E.g. 'observed' or 'unobserved'
according to a criterion specified in _reflns_observed_criterion.
;
loop_ _name '_refln_phase_calc' '_refln_phase_meas' _category refln _type numb _list yes _list_reference _list_reference _definition ; The calculated and measured structure-factor phase in degrees. ;
loop_ _name '_refln_phase_calc' '_refln_phase_meas' _category refln _type numb _list yes _list_reference _list_reference _definition ; The calculated and measured structure-factor phase in degrees. ;
_name '_refln_refinement_status' _category refln _type char _list yes _list_reference _list_reference loop_ _enumeration _enumeration_detail incl 'included in ls process' excl 'excluded from ls process' extn 'excluded due to extinction' _enumeration_default incl _definition ; Status of reflection in the structure refinement process. ;
_name '_refln_scale_group_code'
_category refln
_type char
_list yes
_list_link_parent '_reflns_scale_group_code'
_list_reference _list_reference
loop_
_example
1
2
3
s1
A
B
c1
c2
c3
_definition
;
Code identifying the structure factor scale. This code must
correspond to one of the _reflns_scale_group_code values.
;
_name '_refln_sint/lambda' _category refln _type numb _list yes _list_reference _list_reference _enumeration_range 0.0: loop_ _units_extension _units_description _units_conversion ' ' 'reciprocal Angstroms' *1.0 '_pm' 'reciprocal picometres' *100. '_nm' 'reciprocal nanometres' /10. _definition ; The (sin theta)/lambda for this reflection. ;
_name '_refln_symmetry_epsilon'
_category refln
_type numb
_list yes
_list_reference _list_reference
_enumeration_range 1:32
_definition
;
The symmetry reinforcement factor corresponding to the number of
times the reflection indices are generated identically from the
space-group symmetry operations.
;
data_refln_symmetry_multiplicity.
_name '_refln_symmetry_multiplicity'
_category refln
_type numb
_list yes
_list_reference _list_reference
_enumeration_range 1:24
_definition
;
The number of symmetry-equivalent reflections. The equivalent
reflections have the same structure-factor value because of the
space-group symmetry and the Friedel relationship.
;
_name '_refln_wavelength'
_category refln
_type numb
_list yes
_list_reference _list_reference
_enumeration_range 0.0:
loop_
_units_extension
_units_description
_units_conversion
' '
'Angstroms'
*1.0
'_pm'
'picometres'
/100.
'_nm'
'nanometres'
*10.
_definition
;
The mean wavelength of radiation used to measure this reflection.
This is an important parameter for data collected using energy-
dispersive detectors or the Laue method.
;
_name '_refln_wavelength_id'
_category refln
_type char
_list yes
_list_link_parent '_diffrn_radiation_wavelength_id'
_list_reference _list_reference
_definition
;
Code identifying the wavelength in the _diffrn_radiation_ list.
See _diffrn_radiation_wavelength_id.
;
_name '_reflns_[]'
_category dictionary_definition
_type null
loop_
_example
_example_detail
;
_reflns_limit_h_min 0
_reflns_limit_h_max 6
_reflns_limit_k_min 0
_reflns_limit_k_max 17
_reflns_limit_l_min 0
_reflns_limit_l_max 22
_reflns_number_total 1592
_reflns_number_observed 1408
_reflns_observed_criterion F_>_6.0_\s(F)
_reflns_d_resolution_high 0.8733
_reflns_d_resolution_low 11.9202
;
;
Example 1 - based on data set TOZ of Willis, Beckwith & Tozer [(1991).
Acta Cryst. C47, 2276-2277].
;
_definition
;
Data items in the _reflns_ category record details about the
reflection data used to determine the _atom_site_ data items.
The _refln_ data items refer to individual reflections and must
be included in looped lists.
The _reflns_ data items specify the parameters that apply to all
reflections. The _reflns_ data items are not looped.
;
loop_
_name
'_reflns_d_resolution_high'
'_reflns_d_resolution_low'
_category reflns
_type numb
_enumeration_range 0.0:
loop_
_units_extension
_units_description
_units_conversion
' '
'Angstroms'
*1.0
'_pm'
'picometres'
/100.
'_nm'
'nanometres'
*10.
_definition
;
The highest and lowest resolution for the interplanar spacings in
the reflection data. These are the smallest and largest d values.
;
loop_
_name
'_reflns_d_resolution_high'
'_reflns_d_resolution_low'
_category reflns
_type numb
_enumeration_range 0.0:
loop_
_units_extension
_units_description
_units_conversion
' '
'Angstroms'
*1.0
'_pm'
'picometres'
/100.
'_nm'
'nanometres'
*10.
_definition
;
The highest and lowest resolution for the interplanar spacings in
the reflection data. These are the smallest and largest d values.
;
loop_
_name
'_reflns_limit_h_max'
'_reflns_limit_h_min'
'_reflns_limit_k_max'
'_reflns_limit_k_min'
'_reflns_limit_l_max'
'_reflns_limit_l_min'
_category reflns
_type numb
_definition
;
Miller indices limits for the reflection data. These need not be
the same as the _diffrn_reflns_limit_ values.
;
loop_
_name
'_reflns_limit_h_max'
'_reflns_limit_h_min'
'_reflns_limit_k_max'
'_reflns_limit_k_min'
'_reflns_limit_l_max'
'_reflns_limit_l_min'
_category reflns
_type numb
_definition
;
Miller indices limits for the reflection data. These need not be
the same as the _diffrn_reflns_limit_ values.
;
loop_
_name
'_reflns_limit_h_max'
'_reflns_limit_h_min'
'_reflns_limit_k_max'
'_reflns_limit_k_min'
'_reflns_limit_l_max'
'_reflns_limit_l_min'
_category reflns
_type numb
_definition
;
Miller indices limits for the reflection data. These need not be
the same as the _diffrn_reflns_limit_ values.
;
loop_
_name
'_reflns_limit_h_max'
'_reflns_limit_h_min'
'_reflns_limit_k_max'
'_reflns_limit_k_min'
'_reflns_limit_l_max'
'_reflns_limit_l_min'
_category reflns
_type numb
_definition
;
Miller indices limits for the reflection data. These need not be
the same as the _diffrn_reflns_limit_ values.
;
loop_
_name
'_reflns_limit_h_max'
'_reflns_limit_h_min'
'_reflns_limit_k_max'
'_reflns_limit_k_min'
'_reflns_limit_l_max'
'_reflns_limit_l_min'
_category reflns
_type numb
_definition
;
Miller indices limits for the reflection data. These need not be
the same as the _diffrn_reflns_limit_ values.
;
loop_
_name
'_reflns_limit_h_max'
'_reflns_limit_h_min'
'_reflns_limit_k_max'
'_reflns_limit_k_min'
'_reflns_limit_l_max'
'_reflns_limit_l_min'
_category reflns
_type numb
_definition
;
Miller indices limits for the reflection data. These need not be
the same as the _diffrn_reflns_limit_ values.
;
loop_
_name
'_reflns_number_total'
'_reflns_number_observed'
_category reflns
_type numb
_enumeration_range 0:
_definition
;
The total number of reflections, and the number of 'observed'
reflections, in the _refln_ list (not the _diffrn_refln_ list).
The observed reflections satisfy the _reflns_observed_criterion.
This may contain Friedel equivalent reflections according
to the nature of the structure and the procedures used. The item
_reflns_special_details describes the reflection data.
;
loop_
_name
'_reflns_number_total'
'_reflns_number_observed'
_category reflns
_type numb
_enumeration_range 0:
_definition
;
The total number of reflections, and the number of 'observed'
reflections, in the _refln_ list (not the _diffrn_refln_ list).
The observed reflections satisfy the _reflns_observed_criterion.
This may contain Friedel equivalent reflections according
to the nature of the structure and the procedures used. The item
_reflns_special_details describes the reflection data.
;
data_reflns_observed_criterion.
_name '_reflns_observed_criterion'
_category reflns
_type char
_example '>2sigma(I)'
_definition
;
The criterion used to classify a reflection as 'observed'. This
criterion is usually expressed in terms of an e.s.d. threshold.
;
_name '_reflns_scale_[]'
_category dictionary_definition
_type null
loop_
_example
_example_detail
;
;
;
;
_definition
;
Data items in the _reflns_scale_ category record details about
the structure factor scales. They are referenced from within
the _refln_ list through _refln_scale_group_code.
;
_name '_reflns_scale_group_code'
_category reflns_scale
_type char
_list yes
_list_mandatory yes
_list_link_child '_refln_scale_group_code'
_definition
;
The code identifying a scale _reflns_scale_meas_. These are
linked to the _refln_ list by the _refln_scale_group_code.
;
loop_
_name
'_reflns_scale_meas_F'
'_reflns_scale_meas_F_squared'
'_reflns_scale_meas_intensity'
_category reflns_scale
_type numb
_enumeration_range 0.0:
_list yes
_list_reference '_reflns_scale_group_code'
_definition
;
Scales associated with _reflns_scale_group_code. These codes
may not correspond to those in the _diffrn_scale_ list.
;
loop_
_name
'_reflns_scale_meas_F'
'_reflns_scale_meas_F_squared'
'_reflns_scale_meas_intensity'
_category reflns_scale
_type numb
_enumeration_range 0.0:
_list yes
_list_reference '_reflns_scale_group_code'
_definition
;
Scales associated with _reflns_scale_group_code. These codes
may not correspond to those in the _diffrn_scale_ list.
;
loop_
_name
'_reflns_scale_meas_F'
'_reflns_scale_meas_F_squared'
'_reflns_scale_meas_intensity'
_category reflns_scale
_type numb
_enumeration_range 0.0:
_list yes
_list_reference '_reflns_scale_group_code'
_definition
;
Scales associated with _reflns_scale_group_code. These codes
may not correspond to those in the _diffrn_scale_ list.
;
_name '_reflns_special_details'
_category reflns
_type char
_definition
;
A description of reflection data not covered by the other data
names. It should include details of the Friedel reflection data.
;
_name '_symmetry_[]'
_category dictionary_definition
_type null
loop_
_example
_example_detail
;
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P 21 21 21'
_symmetry_space_group_name_Hall P_2ac_2ab
;
;
Example 1 - based on data set TOZ of Willis, Beckwith & Tozer [(1991).
Acta Cryst. C47, 2276-2277].
;
_definition
;
Data items in the _symmetry_ category record details about the
space-group symmetry.
;
_name '_symmetry_cell_setting' _category symmetry _type char loop_ _enumeration triclinic monoclinic orthorhombic tetragonal rhombohedral trigonal hexagonal cubic _definition ; The cell settings for this space-group symmetry. ;
_name '_symmetry_equiv_[]'
_category dictionary_definition
_type null
loop_
_example
_example_detail
;
loop_
_symmetry_equiv_pos_as_xyz
+x,+y,+z 1/2-x,-y,1/2+z 1/2+x,1/2-y,-z -x,1/2+y,1/2-z
;
;
Example 1 - based on data set TOZ of Willis, Beckwith & Tozer [(1991).
Acta Cryst. C47, 2276-2277].
;
_definition
;
Data items in the _symmetry_equiv_ category list the
symmetry equivalent positions for the space group.
;
data_symmetry_equiv_pos_as_xyz.
_name '_symmetry_equiv_pos_as_xyz'
_category symmetry_equiv
_type char
_list yes
_example -y+x,-y,1/3+z
_definition
;
Symmetry equivalent position in the 'xyz' representation. Except
for the space group P1, this data will be repeated in a loop.
The format of the data item is as per International Tables for
Crystallography, Vol. A. (1987). All equivalent positions should
be entered, including those for lattice centring and a centre of
symmetry, if present.
;
data_symmetry_Int_Tables_number.
_name '_symmetry_Int_Tables_number'
_category symmetry
_type numb
_definition
;
Space-group number from International Tables for Crystallography,
Vol. A (1987).
;
data_symmetry_space_group_name_H-M.
_name '_symmetry_space_group_name_H-M'
_category symmetry
_type char
loop_
_example
'P 1 21/m 1'
'P 2/n 2/n 2/n (origin at -1)'
'R -3 2/m'
_definition
;
Hermann-Mauguin space-group symbol. Note that the H-M symbol does
not necessarily contain complete information about the symmetry
and the space-group origin. If used always supply the FULL symbol
from International Tables for Crystallography, Vol. A (1987) and
indicate the origin and the setting if it is not implicit. If
there is any doubt that the equivalent positions can be uniquely
deduced from this symbol specify the _symmetry_equiv_pos_as_xyz
or *_Hall data items as well. Leave spaces between symbols
referring to different axes.
;
data_symmetry_space_group_name_Hall.
_name '_symmetry_space_group_name_Hall'
_category symmetry
_type char
loop_
_example
'-P 2ac 2n'
'-R 3 2"'
'P 61 2 2 (0 0 -1)'
_definition
;
Hall space-group symbol [Hall, S. R. (1981). Acta Cryst. A37,
517-525]. This symbol gives the space-group setting explicitly.
Leave spaces between the separate components of the symbol.
;