_name '_atom_site_aniso_label'
_type char
_list yes
_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.
;
data_atom_site_aniso_type_symbol.
_name '_atom_site_aniso_type_symbol'
_type char
_list yes
_list_identifier '_atom_site_aniso_label'
_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'
_type numb
_list yes
_list_identifier '_atom_site_aniso_label'
_esd yes
_esd_default 0.0
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'
_type numb
_list yes
_list_identifier '_atom_site_aniso_label'
_esd yes
_esd_default 0.0
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'
_type numb
_list yes
_list_identifier '_atom_site_aniso_label'
_esd yes
_esd_default 0.0
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'
_type numb
_list yes
_list_identifier '_atom_site_aniso_label'
_esd yes
_esd_default 0.0
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'
_type numb
_list yes
_list_identifier '_atom_site_aniso_label'
_esd yes
_esd_default 0.0
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'
_type numb
_list yes
_list_identifier '_atom_site_aniso_label'
_esd yes
_esd_default 0.0
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'
_type numb
_list yes
_list_identifier '_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_calc_attached_atom.
_name '_atom_site_calc_attached_atom'
_type char
_list yes
_list_identifier '_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'
_type char
_list yes
_list_identifier '_atom_site_label'
loop_
_enumeration
_enumeration_detail
d
'determined from diffraction measurements'
calc
'calculated from molecular geometry'
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.
;
loop_
_name
'_atom_site_Cartn_x'
'_atom_site_Cartn_y'
'_atom_site_Cartn_z'
_type numb
_list yes
_list_identifier '_atom_site_label'
_esd yes
_esd_default 0.0
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'
_type numb
_list yes
_list_identifier '_atom_site_label'
_esd yes
_esd_default 0.0
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'
_type numb
_list yes
_list_identifier '_atom_site_label'
_esd yes
_esd_default 0.0
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'
_type numb
_list yes
_list_identifier '_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'
_type char
_list yes
_list_identifier '_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'
_type char
_list yes
_list_identifier '_atom_site_label'
_enumeration_default '.'
_example 'Ag/Si disordered'
_definition
;
A description of special aspects of this site. See also
_atom_site_refinement_flags.
;
data_atom_site_disorder_group.
_name '_atom_site_disorder_group'
_type char
_list yes
_list_identifier '_atom_site_label'
_enumeration_default '.'
_example 'A'
_definition
;
A code to link disordered atom sites of a group that exist
simultaneously in the crystal structure.
;
loop_ _name '_atom_site_fract_x' '_atom_site_fract_y' '_atom_site_fract_z' _type numb _list yes _list_identifier '_atom_site_label' _enumeration_default 0.0 _esd yes _esd_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' _type numb _list yes _list_identifier '_atom_site_label' _enumeration_default 0.0 _esd yes _esd_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' _type numb _list yes _list_identifier '_atom_site_label' _enumeration_default 0.0 _esd yes _esd_default 0.0 _definition ; Atom site coordinates as fractions of the _cell_length_ values. ;
_name '_atom_site_label'
_type char
_list yes
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'
_type char
_list yes
_list_identifier '_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,
chain order 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'
_type char
_list yes
_list_identifier '_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,
chain order 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'
_type char
_list yes
_list_identifier '_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,
chain order 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'
_type char
_list yes
_list_identifier '_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,
chain order 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'
_type char
_list yes
_list_identifier '_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,
chain order 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'
_type char
_list yes
_list_identifier '_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,
chain order 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'
_type char
_list yes
_list_identifier '_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,
chain order and alternate codes, respectively. These codes may
be composed of any characters except an underline.
;
_name '_atom_site_occupancy'
_type numb
_list yes
_list_identifier '_atom_site_label'
_enumeration_range 0.0:1.0
_enumeration_default 1.0
_esd yes
_esd_default 0.0
_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'
_type char
_list yes
_list_identifier '_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'
_enumeration_default .
_definition
;
A concatenated series of single-letter codes which indicate the
refinement restraints or constraints applied to this site.
;
_name '_atom_site_restraints'
_type char
_list yes
_list_identifier '_atom_site_label'
_enumeration_default '.'
_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'
_type numb
_list yes
_list_identifier '_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'
_type char
_list yes
_list_identifier '_atom_site_label'
loop_
_enumeration
_enumeration_detail
Uani
'anisotropic Uij'
Uiso
'isotropic U'
Uovl
'overall U'
Umpe
'multipole expansion U'
_definition
;
A standard code used to describe the type of atomic displacement
parameters used for the site.
;
_name '_atom_site_type_symbol'
_type char
_list yes
_list_identifier '_atom_site_label'
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'
_type numb
_list yes
_list_identifier '_atom_site_label'
_enumeration_range 0.0:10.0
_esd yes
_esd_default 0.0
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'
_type char
_list yes
_list_identifier '_atom_site_label'
_definition
;
The Wyckoff symbol (letter) as listed in the space-group section
of International Tables for Crystallography, Vol. A (1987).
;
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'
_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'
_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'
_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'
_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'
_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'
_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'
_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'
_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'
_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'
_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_.
;
loop_
_name
'_atom_sites_solution_primary'
'_atom_sites_solution_secondary'
'_atom_sites_solution_hydrogens'
_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'
_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'
_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.
;
data_atom_type_analytical_mass_%.
_name '_atom_type_analytical_mass_%' _type numb _list yes _list_identifier '_atom_type_symbol' _enumeration_range 0.0: _definition ; Mass percentage of this atom type derived from chemical analysis. ;
_name '_atom_type_description'
_type char
_list yes
_list_identifier '_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' _type numb _list yes _list_identifier '_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' _type numb _list yes _list_identifier '_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'
_type numb
_list yes
_list_identifier '_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'
_type numb
_list yes
_list_identifier '_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'
_type numb
_list yes
_list_identifier '_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'
_type numb
_list yes
_list_identifier '_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'
_type numb
_list yes
_list_identifier '_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'
_type numb
_list yes
_list_identifier '_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'
_type numb
_list yes
_list_identifier '_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'
_type numb
_list yes
_list_identifier '_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'
_type numb
_list yes
_list_identifier '_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'
_type numb
_list yes
_list_identifier '_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'
_type numb
_list yes
_list_identifier '_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'
_type numb
_list yes
_list_identifier '_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'
_type numb
_list yes
_list_identifier '_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' _type char _list yes _list_identifier '_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'
_type char
_list yes
_list_identifier '_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'
_type char
_list yes
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_creation_date' _type char _example 90-07-12 _definition ; A date that the CIF was created. The date format is yy-mm-dd. ;
_name '_audit_creation_method' _type char _example 'spawned by the program QBEE' _definition ; A description of how data was entered into the CIF. ;
_name '_audit_update_record'
_type char
_example '90-07-15 Updated by the Co-editor'
_definition
;
A record of any changes to the CIF. The update format is a date
(yy-mm-dd) followed by a description of the changes. The latest
update entry is added to the bottom of this record.
;
loop_
_name
'_cell_angle_alpha'
'_cell_angle_beta'
'_cell_angle_gamma'
_type numb
_enumeration_range 0.0:180.0
_enumeration_default 90.0
_esd yes
_esd_default 0.0
_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'
_type numb
_enumeration_range 0.0:180.0
_enumeration_default 90.0
_esd yes
_esd_default 0.0
_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'
_type numb
_enumeration_range 0.0:180.0
_enumeration_default 90.0
_esd yes
_esd_default 0.0
_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'
_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'
_type numb
_enumeration_range 0.0:
_esd yes
_esd_default 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'
_type numb
_enumeration_range 0.0:
_esd yes
_esd_default 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'
_type numb
_enumeration_range 0.0:
_esd yes
_esd_default 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_.
;
data_cell_measurement_pressure.
_name '_cell_measurement_pressure'
_type numb
_esd yes
_esd_default 0.0
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'
_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_index_.
loop_ _name '_cell_measurement_refln_index_h' '_cell_measurement_refln_index_k' '_cell_measurement_refln_index_l' _type numb _list 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' _type numb _list 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' _type numb _list yes _definition ; Miller indices of a reflection used for unit cell measurements. ;
data_cell_measurement_refln_theta.
_name '_cell_measurement_refln_theta'
_type numb
_list yes
_list_identifier '_cell_measurement_refln_index_'
_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'
_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'
_type numb
_enumeration_range 0.0:
_esd yes
_esd_default 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'
_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'
_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'
_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'
_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' _type numb _enumeration_range 0.0: _esd yes _esd_default 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. ;
data_chemical_compound_source.
_name '_chemical_compound_source'
_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.
;
data_chemical_conn_atom_charge.
_name '_chemical_conn_atom_charge'
_type numb
_list yes
_list_identifier '_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'
_type numb
_list yes
_list_identifier '_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'
_type numb
_list yes
_list_identifier '_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' _type numb _list yes _list_identifier '_chemical_conn_atom_type_symbol' _enumeration_range 0: _definition ; The Number of Connected Atoms excluding terminal hydrogen atoms. ;
_name '_chemical_conn_atom_NH'
_type numb
_list yes
_list_identifier '_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' _type numb _list yes _list_identifier '_chemical_conn_atom_type_symbol' _enumeration_range 1: _definition ; The chemical sequence number to be associated with this atom. ;
data_chemical_conn_atom_type_symbol.
_name '_chemical_conn_atom_type_symbol'
_type char
_list 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.
;
data_chemical_conn_bond_atom_.
loop_
_name
'_chemical_conn_bond_atom_1'
'_chemical_conn_bond_atom_2'
_type numb
_list yes
_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'
_type numb
_list yes
_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'
_type char
_list yes
_list_identifier '_chemical_conn_bond_atom_1'
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.
;
data_chemical_formula_analytical.
_name '_chemical_formula_analytical'
_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.
;
data_chemical_formula_appendix.
_chemical_formula_
;
_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.
;
_name '_chemical_formula_moiety'
_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'
_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'
_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'
_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' _type numb _enumeration_range 1.0: _definition ; Formula mass in daltons measured by a non-diffraction experiment. ;
_name '_chemical_melting_point' _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' _type char _example '1-bromoestradiol' _definition ; Trivial name by which compound is commonly known. ;
_name '_chemical_name_mineral'
_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'
_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' _type char _example '1-bromoestra-1,3,5(10)-triene-3,17\b-diol' _definition ; IUPAC or Chemical Abstracts full name of compound. ;
loop_
_name
'_computing_cell_refinement'
'_computing_data_collection'
'_computing_data_reduction'
'_computing_molecular_graphics'
'_computing_publication_material'
'_computing_structure_refinement'
'_computing_structure_solution'
_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)'
_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_molecular_graphics'
'_computing_publication_material'
'_computing_structure_refinement'
'_computing_structure_solution'
_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)'
_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_molecular_graphics'
'_computing_publication_material'
'_computing_structure_refinement'
'_computing_structure_solution'
_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)'
_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_molecular_graphics'
'_computing_publication_material'
'_computing_structure_refinement'
'_computing_structure_solution'
_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)'
_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_molecular_graphics'
'_computing_publication_material'
'_computing_structure_refinement'
'_computing_structure_solution'
_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)'
_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_molecular_graphics'
'_computing_publication_material'
'_computing_structure_refinement'
'_computing_structure_solution'
_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)'
_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_molecular_graphics'
'_computing_publication_material'
'_computing_structure_refinement'
'_computing_structure_solution'
_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)'
_definition
;
Software used in the processing of this data. Give the program
or package name and a brief reference.
;
loop_
_name
'_database_code_CAS'
'_database_code_CSD'
'_database_code_ICSD'
'_database_code_MDF'
'_database_code_NBS'
'_database_code_PDF'
_type char
_definition
;
The codes are assigned by databases: Chemical Abstracts;
Cambridge Sructural (organic and metal-organic compounds);
Inorganic Crystal Structure; Metals Data File (metal structures);
NBS (NIST) Crystal Data Database (lattice parameters) and the
Powder Diffraction File (JCPDS/ICDD).
;
loop_
_name
'_database_code_CAS'
'_database_code_CSD'
'_database_code_ICSD'
'_database_code_MDF'
'_database_code_NBS'
'_database_code_PDF'
_type char
_definition
;
The codes are assigned by databases: Chemical Abstracts;
Cambridge Sructural (organic and metal-organic compounds);
Inorganic Crystal Structure; Metals Data File (metal structures);
NBS (NIST) Crystal Data Database (lattice parameters) and the
Powder Diffraction File (JCPDS/ICDD).
;
loop_
_name
'_database_code_CAS'
'_database_code_CSD'
'_database_code_ICSD'
'_database_code_MDF'
'_database_code_NBS'
'_database_code_PDF'
_type char
_definition
;
The codes are assigned by databases: Chemical Abstracts;
Cambridge Sructural (organic and metal-organic compounds);
Inorganic Crystal Structure; Metals Data File (metal structures);
NBS (NIST) Crystal Data Database (lattice parameters) and the
Powder Diffraction File (JCPDS/ICDD).
;
loop_
_name
'_database_code_CAS'
'_database_code_CSD'
'_database_code_ICSD'
'_database_code_MDF'
'_database_code_NBS'
'_database_code_PDF'
_type char
_definition
;
The codes are assigned by databases: Chemical Abstracts;
Cambridge Sructural (organic and metal-organic compounds);
Inorganic Crystal Structure; Metals Data File (metal structures);
NBS (NIST) Crystal Data Database (lattice parameters) and the
Powder Diffraction File (JCPDS/ICDD).
;
loop_
_name
'_database_code_CAS'
'_database_code_CSD'
'_database_code_ICSD'
'_database_code_MDF'
'_database_code_NBS'
'_database_code_PDF'
_type char
_definition
;
The codes are assigned by databases: Chemical Abstracts;
Cambridge Sructural (organic and metal-organic compounds);
Inorganic Crystal Structure; Metals Data File (metal structures);
NBS (NIST) Crystal Data Database (lattice parameters) and the
Powder Diffraction File (JCPDS/ICDD).
;
loop_
_name
'_database_code_CAS'
'_database_code_CSD'
'_database_code_ICSD'
'_database_code_MDF'
'_database_code_NBS'
'_database_code_PDF'
_type char
_definition
;
The codes are assigned by databases: Chemical Abstracts;
Cambridge Sructural (organic and metal-organic compounds);
Inorganic Crystal Structure; Metals Data File (metal structures);
NBS (NIST) Crystal Data Database (lattice parameters) and the
Powder Diffraction File (JCPDS/ICDD).
;
loop_
_name
'_database_journal_ASTM'
'_database_journal_CSD'
_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'
_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_ambient_pressure' _type numb _enumeration_range 0.0: _esd yes _esd_default 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' _type numb _enumeration_range 0.0: _esd yes _esd_default 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_code'
_type char
_list 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'
_type numb
_list yes
_list_identifier '_diffrn_attenuator_code'
_enumeration_range 1.0:
_definition
;
The intensity scale associated with a particular attenuator
setting identified by _diffrn_attenuator_code.
;
data_diffrn_measurement_device.
_name '_diffrn_measurement_device'
_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' _type char _example 'profile data from theta/2theta scans' _definition ; Method used to measure diffraction data. ;
data_diffrn_orient_matrix_type.
_name '_diffrn_orient_matrix_type'
_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'
_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'
_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'
_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'
_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'
_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'
_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'
_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'
_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'
_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_refln_angle_.
loop_
_name
'_diffrn_orient_refln_angle_chi'
'_diffrn_orient_refln_angle_kappa'
'_diffrn_orient_refln_angle_phi'
'_diffrn_orient_refln_angle_psi'
_type numb
_list yes
_list_identifier '_diffrn_orient_refln_index_'
_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'
_type numb
_list yes
_list_identifier '_diffrn_orient_refln_index_'
_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'
_type numb
_list yes
_list_identifier '_diffrn_orient_refln_index_'
_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'
_type numb
_list yes
_list_identifier '_diffrn_orient_refln_index_'
_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'
_type numb
_list yes
_definition
;
The indices of a reflection used to define the orientation
matrix. See _diffrn_orient_matrix_type and _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'
_type numb
_list yes
_definition
;
The indices of a reflection used to define the orientation
matrix. See _diffrn_orient_matrix_type and _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'
_type numb
_list yes
_definition
;
The indices of a reflection used to define the orientation
matrix. See _diffrn_orient_matrix_type and _diffrn_orient_matrix_
;
data_diffrn_radiation_detector.
_name '_diffrn_radiation_detector' _type char _list both 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' _type numb _list both _enumeration_range 0.0: _definition ; The deadtime in microseconds of _diffrn_radiation_detector. ;
data_diffrn_radiation_filter_edge.
_name '_diffrn_radiation_filter_edge' _type numb _list both _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'
_type numb
_list both
_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'
_list both
_type char
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'
_type numb
_list both
_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'
_type numb
_list both
_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' _type char _list both 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' _type char _list both loop_ _example Cu K\a neutron electron _definition ; The nature of the radiation. ;
data_diffrn_radiation_wavelength.
_name '_diffrn_radiation_wavelength' _type numb _list both _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'
_type char
_list yes
_list_identifier '_diffrn_radiation_wavelength'
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'
_type numb
_list yes
_list_identifier '_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.
;
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'
_type numb
_list yes
_list_identifier '_diffrn_refln_index_'
_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'
_type numb
_list yes
_list_identifier '_diffrn_refln_index_'
_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'
_type numb
_list yes
_list_identifier '_diffrn_refln_index_'
_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'
_type numb
_list yes
_list_identifier '_diffrn_refln_index_'
_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'
_type numb
_list yes
_list_identifier '_diffrn_refln_index_'
_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'
_type numb
_list yes
_list_identifier '_diffrn_refln_index_'
_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'
_type char
_list yes
_list_identifier '_diffrn_refln_index_'
_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'
_type numb
_list yes
_list_identifier '_diffrn_refln_index_'
_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'
_type numb
_list yes
_list_identifier '_diffrn_refln_index_'
_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'
_type numb
_list yes
_list_identifier '_diffrn_refln_index_'
_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'
_type numb
_list yes
_list_identifier '_diffrn_refln_index_'
_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'
_type numb
_list yes
_list_identifier '_diffrn_refln_index_'
_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'
_type char
_list yes
_list_identifier '_diffrn_refln_index_'
_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' _type numb _list yes _list_identifier '_diffrn_refln_index_' _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' _type numb _list yes _list_identifier '_diffrn_refln_index_' _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'
_type numb
_list yes
_list_identifier '_diffrn_refln_index_'
_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'
_type numb
_list 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'
_type numb
_list 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'
_type numb
_list 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'
_type numb
_list yes
_list_identifier '_diffrn_refln_index_'
_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'
_type numb
_list yes
_list_identifier '_diffrn_refln_index_'
_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'
_type char
_list yes
_list_identifier '_diffrn_refln_index_'
_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'
_type char
_list yes
_list_identifier '_diffrn_refln_index_'
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'
_type char
_list yes
_list_identifier '_diffrn_refln_index_'
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'
_type numb
_list yes
_list_identifier '_diffrn_refln_index_'
_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' _type numb _list yes _list_identifier '_diffrn_refln_index_' _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'
_type char
_list yes
_list_identifier '_diffrn_refln_index_'
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'
_type numb
_list yes
_list_identifier '_diffrn_refln_index_'
_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' _type char _list yes _list_identifier '_diffrn_refln_index_' loop_ _example x1 x2 neut _definition ; Code identifying the wavelength in the _diffrn_radiation_ list. ;
data_diffrn_reflns_av_R_equivalents.
_name '_diffrn_reflns_av_R_equivalents'
_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' _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'
_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'
_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'
_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'
_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'
_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'
_type numb
_definition
;
The index limits of the diffraction reflection data specified
by _diffrn_refln_index_h, *_k, *_l.
;
_name '_diffrn_reflns_number' _type numb _enumeration_range 0: _definition ; The total number of measured diffraction data. ;
data_diffrn_reflns_reduction_process.
_name '_diffrn_reflns_reduction_process'
_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' _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' _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'
_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'
_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'
_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'
_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'
_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'
_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'
_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'
_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'
_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_code'
_type char
_list yes
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'
_type numb
_list yes
_enumeration_range 0.0:
_definition
;
The intensity scale for a specific measurement group identified
by _diffrn_scale_group_code.
;
_name '_diffrn_special_details'
_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_code.
_name '_diffrn_standard_refln_code'
_type char
_list yes
_list_identifier '_diffrn_standard_refln_index_'
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'
_type numb
_list 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'
_type numb
_list 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'
_type numb
_list yes
_definition
;
Miller indices of standard reflections used in the diffraction
measurement process.
;
data_diffrn_standards_decay_%.
_name '_diffrn_standards_decay_%'
_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'
_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'
_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'
_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'
_type numb
_enumeration_range 0.0:
_definition
;
The e.s.d. of the individual mean standard scales applied to the
intensity data.
;
data_exptl_absorpt_coefficient_mu.
_name '_exptl_absorpt_coefficient_mu'
_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'
_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'
_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' _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' _type char _example 'Tompa analytical' _definition ; Description of the absorption process applied to the data. ;
_name '_exptl_crystal_colour' _type char _example 'Dark green' _definition ; The colour of the crystal. ;
data_exptl_crystal_density_diffrn.
_name '_exptl_crystal_density_diffrn'
_type numb
_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'
_type numb
_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'
_type numb
_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' _type char _definition ; The method used to measure _exptl_crystal_density_meas. ;
data_exptl_crystal_description.
_name '_exptl_crystal_description'
_type char
_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' _type numb _enumeration_range 1: _definition ; The number of electrons in the crystal unit cell F(000). ;
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'
_type numb
_list yes
_list_identifier '_exptl_crystal_face_perp_dist'
_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'
_type numb
_list yes
_list_identifier '_exptl_crystal_face_perp_dist'
_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'
_type numb
_list yes
_list_identifier '_exptl_crystal_face_perp_dist'
_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'
_type numb
_list yes
_list_identifier '_exptl_crystal_face_perp_dist'
_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'
_type numb
_list yes
_list_identifier '_exptl_crystal_face_perp_dist'
_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'
_type numb
_list yes
_list_identifier '_exptl_crystal_face_perp_dist'
_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'
_type numb
_list yes
_list_identifier '_exptl_crystal_face_perp_dist'
_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'
_type numb
_list yes
_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'
_type char
_list 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'
_type char
_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'
_type numb
_list both
_list_identifier '_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'
_type numb
_list both
_list_identifier '_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'
_type numb
_list both
_list_identifier '_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'
_type numb
_list both
_list_identifier '_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' _type numb _enumeration_range 1: _definition ; The total number of crystals used in the data measurement. ;
_name '_exptl_special_details'
_type char
_definition
;
Any special information about the experimental work prior to the
diffraction measurement. See also _exptl_crystal_preparation.
;
_name '_geom_angle'
_type numb
_list yes
_list_identifier '_geom_angle_atom_site_label_'
_esd yes
_esd_default 0.0
_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.
;
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'
_type char
_list yes
_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'
_type char
_list yes
_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'
_type char
_list yes
_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'
_type char
_list yes
_list_identifier '_geom_angle_atom_site_label_'
loop_
_enumeration
_enumeration_detail
no
'do not include angle in special list'
yes
'do include angle in special list'
_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'
_type char
_list yes
_list_identifier '_geom_angle_atom_site_label_'
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'
_type char
_list yes
_list_identifier '_geom_angle_atom_site_label_'
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'
_type char
_list yes
_list_identifier '_geom_angle_atom_site_label_'
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_atom_site_label_.
loop_
_name
'_geom_bond_atom_site_label_1'
'_geom_bond_atom_site_label_2'
_type char
_list yes
_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'
_type char
_list yes
_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' _type numb _list yes _list_identifier '_geom_bond_atom_site_label_' _enumeration_range 0.0: _esd yes _esd_default 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'
_type char
_list yes
_list_identifier '_geom_bond_atom_site_label_'
loop_
_enumeration
_enumeration_detail
no
'do not include bond in special list'
yes
'do include bond in special list'
_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'
_type char
_list yes
_list_identifier '_geom_bond_atom_site_label_'
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'
_type char
_list yes
_list_identifier '_geom_bond_atom_site_label_'
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_atom_site_label_.
loop_
_name
'_geom_contact_atom_site_label_1'
'_geom_contact_atom_site_label_2'
_type char
_list yes
_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'
_type char
_list yes
_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' _type numb _list yes _list_identifier '_geom_contact_atom_site_label_' _enumeration_range 0.0: _esd yes _esd_default 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'
_type char
_list yes
_list_identifier '_geom_contact_atom_site_label_'
loop_
_enumeration
_enumeration_detail
no
'do not include distance in special list'
yes
'do include distance in special list'
_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'
_type char
_list yes
_list_identifier '_geom_contact_atom_site_label_'
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'
_type char
_list yes
_list_identifier '_geom_contact_atom_site_label_'
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'
_type char
_definition
;
The description of geometrical information not covered by the
existing _geom_ data names, such as least-squares planes.
;
_name '_geom_torsion'
_type numb
_list yes
_list_identifier '_geom_torsion_atom_site_label_'
_esd yes
_esd_default 0.0
_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.
;
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'
_type char
_list yes
_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'
_type char
_list yes
_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'
_type char
_list yes
_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'
_type char
_list yes
_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'
_type char
_list yes
_list_identifier '_geom_torsion_atom_site_label_'
loop_
_enumeration
_enumeration_detail
no
'do not include angle in special list'
yes
'do include angle in special list'
_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'
_type char
_list yes
_list_identifier '_geom_torsion_atom_site_label_'
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'
_type char
_list yes
_list_identifier '_geom_torsion_atom_site_label_'
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'
_type char
_list yes
_list_identifier '_geom_torsion_atom_site_label_'
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'
_type char
_list yes
_list_identifier '_geom_torsion_atom_site_label_'
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.
;
_compliance 'CIF Dictionary (Core 1991)'
_update_history
;
91-05-27 Created from CIF Dictionary text. S.R. Hall
91-05-30 Validated with CYCLOPS & CIF ms. S.R. Hall
91-06-03 Adjustments to some definitions. S.R. Hall
91-06-06 Adjustments a la B. McMahon. S.R. Hall
91-06-18 Additions & some redefinitions. S.R. Hall
91-07-04 Corrected 90:0 in *_detect_slit_ S.R. Hall
91-09-20 Additions & some redefinitions. S.R. Hall
91-09-20 Final published version IUCr
;
_list no
_enumeration unknown
_enumeration_default unknown
_esd no
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' _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' _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' _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' _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' _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' _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' _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' _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' _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' _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' _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' _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' _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' _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' _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' _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' _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' _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' _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' _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' _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' _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' _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' _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' _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' _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' _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' _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' _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' _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' _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' _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' _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' _type char _definition ; Data items specified by the journal staff. ;
_name '_publ_author_address'
_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'
_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'
_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' _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'
_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'
_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' _type char _definition ; A letter submitted to the journal editor by the contact author. ;
data_publ_manuscript_creation.
_name '_publ_manuscript_creation'
_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.
;
data_publ_manuscript_incl_extra_.
loop_
_name
'_publ_manuscript_incl_extra_item'
'_publ_manuscript_incl_extra_info'
'_publ_manuscript_incl_extra_defn'
_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'
_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'
_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'
_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'
_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'
_type char
_definition
;
The Co-editor's name requested to process the submitted
manuscript.
;
_name '_publ_requested_journal' _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_discussion'
'_publ_section_acknowledgements'
'_publ_section_references'
'_publ_section_figure_captions'
'_publ_section_table_legends'
_type char
_definition
;
The sections of a manuscript if submitted in parts. As an alter-
native see _publ_manuscript_text and _publ_manuscript_processed.
;
loop_
_name
'_publ_section_title'
'_publ_section_abstract'
'_publ_section_comment'
'_publ_section_introduction'
'_publ_section_experimental'
'_publ_section_discussion'
'_publ_section_acknowledgements'
'_publ_section_references'
'_publ_section_figure_captions'
'_publ_section_table_legends'
_type char
_definition
;
The sections of a manuscript if submitted in parts. As an alter-
native see _publ_manuscript_text and _publ_manuscript_processed.
;
loop_
_name
'_publ_section_title'
'_publ_section_abstract'
'_publ_section_comment'
'_publ_section_introduction'
'_publ_section_experimental'
'_publ_section_discussion'
'_publ_section_acknowledgements'
'_publ_section_references'
'_publ_section_figure_captions'
'_publ_section_table_legends'
_type char
_definition
;
The sections of a manuscript if submitted in parts. As an alter-
native see _publ_manuscript_text and _publ_manuscript_processed.
;
loop_
_name
'_publ_section_title'
'_publ_section_abstract'
'_publ_section_comment'
'_publ_section_introduction'
'_publ_section_experimental'
'_publ_section_discussion'
'_publ_section_acknowledgements'
'_publ_section_references'
'_publ_section_figure_captions'
'_publ_section_table_legends'
_type char
_definition
;
The sections of a manuscript if submitted in parts. As an alter-
native see _publ_manuscript_text and _publ_manuscript_processed.
;
loop_
_name
'_publ_section_title'
'_publ_section_abstract'
'_publ_section_comment'
'_publ_section_introduction'
'_publ_section_experimental'
'_publ_section_discussion'
'_publ_section_acknowledgements'
'_publ_section_references'
'_publ_section_figure_captions'
'_publ_section_table_legends'
_type char
_definition
;
The sections of a manuscript if submitted in parts. As an alter-
native see _publ_manuscript_text and _publ_manuscript_processed.
;
loop_
_name
'_publ_section_title'
'_publ_section_abstract'
'_publ_section_comment'
'_publ_section_introduction'
'_publ_section_experimental'
'_publ_section_discussion'
'_publ_section_acknowledgements'
'_publ_section_references'
'_publ_section_figure_captions'
'_publ_section_table_legends'
_type char
_definition
;
The sections of a manuscript if submitted in parts. As an alter-
native see _publ_manuscript_text and _publ_manuscript_processed.
;
loop_
_name
'_publ_section_title'
'_publ_section_abstract'
'_publ_section_comment'
'_publ_section_introduction'
'_publ_section_experimental'
'_publ_section_discussion'
'_publ_section_acknowledgements'
'_publ_section_references'
'_publ_section_figure_captions'
'_publ_section_table_legends'
_type char
_definition
;
The sections of a manuscript if submitted in parts. As an alter-
native see _publ_manuscript_text and _publ_manuscript_processed.
;
loop_
_name
'_publ_section_title'
'_publ_section_abstract'
'_publ_section_comment'
'_publ_section_introduction'
'_publ_section_experimental'
'_publ_section_discussion'
'_publ_section_acknowledgements'
'_publ_section_references'
'_publ_section_figure_captions'
'_publ_section_table_legends'
_type char
_definition
;
The sections of a manuscript if submitted in parts. As an alter-
native see _publ_manuscript_text and _publ_manuscript_processed.
;
loop_
_name
'_publ_section_title'
'_publ_section_abstract'
'_publ_section_comment'
'_publ_section_introduction'
'_publ_section_experimental'
'_publ_section_discussion'
'_publ_section_acknowledgements'
'_publ_section_references'
'_publ_section_figure_captions'
'_publ_section_table_legends'
_type char
_definition
;
The sections of a manuscript if submitted in parts. As an alter-
native see _publ_manuscript_text and _publ_manuscript_processed.
;
loop_
_name
'_publ_section_title'
'_publ_section_abstract'
'_publ_section_comment'
'_publ_section_introduction'
'_publ_section_experimental'
'_publ_section_discussion'
'_publ_section_acknowledgements'
'_publ_section_references'
'_publ_section_figure_captions'
'_publ_section_table_legends'
_type char
_definition
;
The sections of a manuscript if submitted in parts. As an alter-
native see _publ_manuscript_text and _publ_manuscript_processed.
;
loop_
_name
'_refine_diff_density_max'
'_refine_diff_density_min'
_type numb
_esd yes
_esd_default 0.0
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 and smallest density in the final difference Fourier
map.
;
loop_
_name
'_refine_diff_density_max'
'_refine_diff_density_min'
_type numb
_esd yes
_esd_default 0.0
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 and smallest density in the final difference Fourier
map.
;
data_refine_ls_abs_structure_details.
_name '_refine_ls_abs_structure_details'
_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'
_type numb
_esd yes
_esd_default 0.0
_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'
_type numb
_esd yes
_esd_default 0.0
_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'
_type numb
_esd yes
_esd_default 0.0
_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'
_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'
_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'
_type numb
_enumeration_range 0.0:
_esd yes
_esd_default 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'
_type numb
_enumeration_range 0.0:
_esd yes
_esd_default 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' _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' _enumeration_default refxyz _definition ; Treatment of hydrogen atoms in the least-squares refinement. ;
_name '_refine_ls_matrix_type' _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'
_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'
_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' _type numb _enumeration_range 0: _definition ; Number of reflections contributing to least-squares derivatives. ;
data_refine_ls_number_restraints.
_name '_refine_ls_number_restraints'
_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'
_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'
_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'
_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'
_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'
_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'
_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'
_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_scheme.
_name '_refine_ls_weighting_scheme'
_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'
_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'
_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' _type char _definition ; Description of special aspects of the refinement process. ;
loop_
_name
'_refln_A_calc'
'_refln_A_meas'
_type numb
_list yes
_list_identifier '_refln_index_'
_definition
;
Calculated, measured structure-factor component A =|F|cos(phase)
in electrons.
;
loop_
_name
'_refln_A_calc'
'_refln_A_meas'
_type numb
_list yes
_list_identifier '_refln_index_'
_definition
;
Calculated, measured structure-factor component A =|F|cos(phase)
in electrons.
;
loop_
_name
'_refln_B_calc'
'_refln_B_meas'
_type numb
_list yes
_list_identifier '_refln_index_'
_definition
;
Calculated, measured structure-factor component B =|F|sin(phase)
in electrons.
;
loop_
_name
'_refln_B_calc'
'_refln_B_meas'
_type numb
_list yes
_list_identifier '_refln_index_'
_definition
;
Calculated, measured structure-factor component B =|F|sin(phase)
in electrons.
;
_name '_refln_crystal_id'
_type char
_list yes
_list_identifier '_refln_index_'
_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'
_type numb
_list yes
_list_identifier '_refln_index_'
_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'
_type numb
_list yes
_list_identifier '_refln_index_'
_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'
_type numb
_list yes
_list_identifier '_refln_index_'
_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'
_type numb
_list yes
_list_identifier '_refln_index_'
_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'
_type numb
_list yes
_list_identifier '_refln_index_'
_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'
_type numb
_list yes
_list_identifier '_refln_index_'
_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' _type numb _list yes _definition ; Miller indices of the reflection. ;
loop_ _name '_refln_index_h' '_refln_index_k' '_refln_index_l' _type numb _list yes _definition ; Miller indices of the reflection. ;
loop_ _name '_refln_index_h' '_refln_index_k' '_refln_index_l' _type numb _list yes _definition ; Miller indices of the reflection. ;
loop_
_name
'_refln_intensity_calc'
'_refln_intensity_meas'
'_refln_intensity_sigma'
_type numb
_list yes
_list_identifier '_refln_index_'
_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'
_type numb
_list yes
_list_identifier '_refln_index_'
_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'
_type numb
_list yes
_list_identifier '_refln_index_'
_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' _type numb _list yes _list_identifier '_refln_index_' 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'
_type char
_list yes
_list_identifier '_refln_index_'
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' _type numb _list yes _list_identifier '_refln_index_' _definition ; The calculated and measured structure-factor phase in degrees. ;
loop_ _name '_refln_phase_calc' '_refln_phase_meas' _type numb _list yes _list_identifier '_refln_index_' _definition ; The calculated and measured structure-factor phase in degrees. ;
_name '_refln_refinement_status' _type char _list yes _list_identifier '_refln_index_' 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'
_type char
_list yes
_list_identifier '_refln_index_'
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' _type numb _list yes _list_identifier '_refln_index_' _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'
_type numb
_list yes
_list_identifier '_refln_index_'
_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'
_type numb
_list yes
_list_identifier '_refln_index_'
_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'
_type numb
_list yes
_list_identifier '_refln_index_'
_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'
_type char
_list yes
_list_identifier '_refln_index_'
_definition
;
Code identifying the wavelength in the _diffrn_radiation_ list.
See _diffrn_radiation_wavelength_id.
;
loop_
_name
'_reflns_d_resolution_high'
'_reflns_d_resolution_low'
_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'
_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'
_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'
_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'
_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'
_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'
_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'
_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'
_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'
_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'
_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_group_code'
_type char
_list yes
_list_identifier '_reflns_scale_meas_'
_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'
_type numb
_enumeration_range 0.0:
_list yes
_list_identifier '_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'
_type numb
_enumeration_range 0.0:
_list yes
_list_identifier '_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'
_type numb
_enumeration_range 0.0:
_list yes
_list_identifier '_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'
_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_cell_setting' _type char loop_ _enumeration triclinic monoclinic orthorhombic tetragonal rhombohedral trigonal hexagonal cubic _definition ; The cell settings for this space-group symmetry. ;
data_symmetry_equiv_pos_as_xyz.
_name '_symmetry_equiv_pos_as_xyz'
_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'
_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'
_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'
_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.
;