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(43) Minor changes to submitted Core dictionary
- To: [email protected]
- Subject: (43) Minor changes to submitted Core dictionary
- From: bm
- Date: Fri, 5 Jul 1996 15:52:42 +0100
Dear Colleagues
Thanks to Peter Strickland at Acta and David Brown for early comments on the
core dictionary. I have made a number of changes to reflect the correction
of typos, improvement of wording, and modification of examples to fit better
with Acta house style. These are attached below as a context diff listing,
allowing you to see the context in which each change was made. Note that
these changes are all essentially cosmetic, and so you can probably skip
reading this list if you are pressed for time (but you should read it
anyway!).
David has also supplied a list of more substantial comments, which I shall
circulate early next week.
Regards
Brian
*** cif_core.dic Fri Jul 5 15:45:51 1996
--- c96.280696 Fri Jul 5 12:31:15 1996
***************
*** 94,101 ****
Added _refine_ls_d_res_high and *_low and changed wording of
definitions for R factors to include these. BMcM
Added 'h' and 'f' flags to _refln_observed_status. BMcM
- 1996-07-05 Some typos fixed and examples modified as suggested by
- P.Strickland and I.D.Brown. BMcM
;
#################
--- 94,99 ----
***************
*** 331,337 ****
a* = the reciprocal-space cell lengths
B~ij~ = 8 pi^2^ U~ij~
! Ref: Fischer, R. X. & Tillmanns, E. (1988). Acta Cryst. C44,
775-776.
;
--- 329,335 ----
a* = the reciprocal-space cell lengths
B~ij~ = 8 pi^2^ U~ij~
! Ref: Fischer, R. X. and Tillmanns, E. (1988). Acta Cryst. C44,
775-776.
;
***************
*** 686,692 ****
A = the real-space cell lengths
a* = the reciprocal-space cell lengths
! Ref: Fischer, R. X. & Tillmanns, E. (1988). Acta Cryst. C44,
775-776.
;
--- 684,690 ----
A = the real-space cell lengths
a* = the reciprocal-space cell lengths
! Ref: Fischer, R. X. and Tillmanns, E. (1988). Acta Cryst. C44,
775-776.
;
***************
*** 971,979 ****
the scattering factors for this atom type. May be entered in any
order.
! Ref: International Tables for X-ray Crystallography, Vol. IV
(1974) Table 2.2B
! or International Tables for Crystallography, Vol. C
(1991) Tables 6.1.1.4 and 6.1.1.5
;
--- 969,977 ----
the scattering factors for this atom type. May be entered in any
order.
! Ref: International Tables for X-ray Crystallography, Vol. IV,
(1974) Table 2.2B
! or: International Tables for Crystallography, Vol. C,
(1991) Tables 6.1.1.4 and 6.1.1.5
;
***************
*** 1064,1072 ****
_audit_creation_method from_xtal_archive_file_using_CIFIO
_audit_update_record
; 1991-04-09 text and data added by Tony Willis.
! 1991-04-15 rec'd by co-editor as manuscript HL0007.
! 1991-04-17 adjustments based on first referee report.
! 1991-04-18 adjustments based on second referee report.
;
;
;
--- 1062,1070 ----
_audit_creation_method from_xtal_archive_file_using_CIFIO
_audit_update_record
; 1991-04-09 text and data added by Tony Willis.
! 1991-04-15 rec'd by co-editor as manuscript HL7.
! 1991-04-17 adjustments based on first referees report.
! 1991-04-18 adjustments based on second referees report.
;
;
;
***************
*** 1126,1151 ****
loop_
_audit_author_name
_audit_author_address
! 'Fitzgerald, Paula M. D.'
! ; Department of Biophysical Chemistry
! Merck Research Laboratories
! PO Box 2000, Ry80M203
! Rahway
! New Jersey 07065
! USA
;
! 'Van Middlesworth, J. F.'
! ; Department of Biophysical Chemistry
! Merck Research Laboratories
! PO Box 2000, Ry80M203
! Rahway
! New Jersey 07065
! USA
;
;
;
! Example 1 - Based on PDB entry 5HVP and laboratory records for the
! structure corresponding to PDB entry 5HVP
;
# - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -
_definition
--- 1124,1149 ----
loop_
_audit_author_name
_audit_author_address
! 'Professor George Ferguson'
! ; Department of Chemistry and Biochemistry
! University of Guelph
! Guelph
! Ontario
! Canada
! N1G 2W1
;
! 'Elmer C. Alyea'
! ; Department of Chemistry and Biochemistry
! University of Guelph
! Guelph
! Ontario
! Canada
! N1G 2W1
;
;
;
! Example 1 - Based on data set 9597gaus of Alyea, Ferguson & Kannan [(1996).
! Acta Cryst. C52, 765-767].
;
# - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -
_definition
***************
*** 1184,1190 ****
'Yang, D.-L.'
'Simonov, Yu.A'
'M\"uller, H.A.'
- 'Ross II, C.R.'
_definition
; The name of an author of this data block. If there are multiple
authors, _audit_author_name is looped with _audit_author_address.
--- 1182,1187 ----
***************
*** 1281,1301 ****
_audit_contact_author_email
_audit_contact_author_fax
_audit_contact_author_phone
! 'Fitzgerald, Paula M. D.'
! ; Department of Biophysical Chemistry
! Merck Research Laboratories
! PO Box 2000, Ry80M203
! Rahway
! New Jersey 07065
! USA
;
! '[email protected]'
! '1(908)5945510'
! '1(908)5945510'
;
;
! Example 1 - based on PDB entry 5HVP and laboratory records for the
! structure corresponding to PDB entry 5HVP
;
# - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -
_definition
--- 1278,1298 ----
_audit_contact_author_email
_audit_contact_author_fax
_audit_contact_author_phone
! 'Professor George Ferguson'
! ; Department of Chemistry and Biochemistry
! University of Guelph
! Guelph
! Ontario
! Canada
! N1G 2W1
;
! '[email protected]'
! '1(519)7661499'
! '1(519)8244120x3548'
;
;
! Example 1 - Based on data set 9597gaus of Alyea, Ferguson & Kannan [(1996).
! Acta Cryst. C52, 765-767].
;
# - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -
_definition
***************
*** 1364,1370 ****
'Yang, D.-L.'
'Simonov, Yu.A'
'M\"uller, H.A.'
- 'Ross II, C.R.'
_definition
; The name of the author of the data block to whom correspondence
should be addressed.
--- 1361,1366 ----
***************
*** 2333,2339 ****
_type char
_list yes
_list_reference '_citation_id'
! _example 'John Wiley'
_definition
; The name of the publisher of the citation; relevant
for book chapters.
--- 2329,2335 ----
_type char
_list yes
_list_reference '_citation_id'
! _example 'John Wiley and Sons'
_definition
; The name of the publisher of the citation; relevant
for book chapters.
***************
*** 2565,2572 ****
_list yes
_list_reference '_citation_id'
_example
! ; Structure of Diferric Duck Ovotransferrin at 2.35 \%A
! Resolution.
;
_definition
; The title of the citation; relevant for both journal articles
--- 2561,2567 ----
_list yes
_list_reference '_citation_id'
_example
! ; Structure of Blah-Blah at 2.1 \%Angstr\"om Resolution.
;
_definition
; The title of the citation; relevant for both journal articles
***************
*** 2663,2669 ****
'Yang, D.-L.'
'Simonov, Yu.A'
'M\"uller, H.A.'
- 'Ross II, C.R.'
_definition
; Name of an author of the citation; relevant for both journal
articles and book chapters.
--- 2658,2663 ----
***************
*** 2737,2743 ****
'Yang, D.-L.'
'Simonov, Yu.A'
'M\"uller, H.A.'
- 'Ross II, C.R.'
_definition
; Names of an editor of the citation; relevant for book chapters.
--- 2731,2736 ----
***************
*** 2769,2783 ****
# - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -
;
_computing_data_collection
! 'CAD-4 (Enraf-Nonius, 1989)'
_computing_cell_refinement
! 'CAD-4 (Enraf-Nonius, 1989)'
! _computing_data_reduction 'CFEO (Solans, 1978)'
_computing_structure_solution
! 'SHELXS86 (Sheldrick, 1990)'
_computing_structure_refinement
! 'SHELXL93 (Sheldrick, 1993)'
! _computing_molecular_graphics 'ORTEPII (Johnson, 1976)'
_computing_publication_material 'PARST (Nardelli, 1983)'
;
;
--- 2762,2776 ----
# - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -
;
_computing_data_collection
! 'CAD-4 (Enraf-Nonius, 1989)'
_computing_cell_refinement
! 'CAD-4 (Enraf-Nonius, 1989)'
! _computing_data_reduction 'CFEO (Solans, 1978)'
_computing_structure_solution
! 'SHELXS86 (Sheldrick, 1990)'
_computing_structure_refinement
! 'SHELXL93 (Sheldrick, 1993)'
! _computing_molecular_graphics 'ORTEPII (Johnson, 1976)'
_computing_publication_material 'PARST (Nardelli, 1983)'
;
;
***************
*** 2800,2808 ****
'_computing_structure_solution'
_category computing
_type char
! loop_ _example 'CAD-4 (Enraf-Nonius, 1989)'
! 'DIFDAT, SORTRF, ADDREF (Hall & Stewart, 1990)'
! 'FRODO (Jones, 1986), ORTEP (Johnson, 1965)'
'CRYSTALS (Watkin, 1988)'
'SHELX85 (Sheldrick, 1985)'
_definition
--- 2793,2801 ----
'_computing_structure_solution'
_category computing
_type char
! loop_ _example 'CAD4 (Enraf Nonius)'
! 'DIFDAT, SORTRF, ADDREF (XTAL3.0, 1990)'
! 'FRODO (Jones, 1986) & ORTEP (Johnson, 1965)'
'CRYSTALS (Watkin, 1988)'
'SHELX85 (Sheldrick, 1985)'
_definition
***************
*** 2878,2885 ****
;
_diffrn_special_details
;
! \q scan width (1.0 + 0.14tan\q)\%, \q scan rate 1.2\% min^-1^.
! Background counts for 5 s on each side every scan.
;
_diffrn_ambient_temperature 293
--- 2871,2878 ----
;
_diffrn_special_details
;
! \q scan width (1.0 + 0.14tan\q)\%, \q scan rate 1.2\% per min.
! Background counts for 5 sec on each side every scan.
;
_diffrn_ambient_temperature 293
***************
*** 3037,3043 ****
;
# - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -
;
! _diffrn_measurement_device_type 'three-circle diffractometer'
_diffrn_measurement_device_specific 'Supper model x'
_diffrn_measurement_device_details 'none'
_diffrn_measurement_method '\w scan'
--- 3030,3036 ----
;
# - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -
;
! _diffrn_measurement_device_type 'three-circle camera'
_diffrn_measurement_device_specific 'Supper model x'
_diffrn_measurement_device_details 'none'
_diffrn_measurement_method '\w scan'
***************
*** 3110,3118 ****
_category diffrn_measurement
_type char
loop_
! _example 'three-circle diffractometer'
! 'four-circle diffractometer'
! '\k-geometry diffractometer'
'oscillation camera'
'precession camera'
_definition
--- 3103,3111 ----
_category diffrn_measurement
_type char
loop_
! _example '3-circle camera'
! '4-circle camera'
! 'kappa-geometry camera'
'oscillation camera'
'precession camera'
_definition
***************
*** 3124,3130 ****
_name '_diffrn_measurement_method'
_category diffrn_measurement
_type char
! _example 'profile data from \q/2\q scans'
_definition
; Method used to measure intensity data.
;
--- 3117,3123 ----
_name '_diffrn_measurement_method'
_category diffrn_measurement
_type char
! _example 'profile data from theta/2theta scans'
_definition
; Method used to measure intensity data.
;
***************
*** 3445,3452 ****
_list both
_list_reference '_diffrn_radiation_wavelength_id'
loop_ _example 'RU2 Rigaku Denki rotating Cu anode'
! 'fine-focus Philips Mo tube'
! '5 MeV synchrotron'
'HIFAR reactor'
_definition
; The source of radiation.
--- 3438,3445 ----
_list both
_list_reference '_diffrn_radiation_wavelength_id'
loop_ _example 'RU2 Rigaku Denki rotating Cu anode'
! 'fine focus Philips Mo tube'
! '5MeV synchrotron'
'HIFAR reactor'
_definition
; The source of radiation.
***************
*** 3478,3484 ****
_type char
loop_
_example 'Rigaku RU200'
! 'Philips fine-focus Mo'
'NSLS beamline X8C'
_definition
; The particular source of radiation. In general this will be a
--- 3471,3477 ----
_type char
loop_
_example 'Rigaku RU200'
! 'Philips fine focus Mo'
'NSLS beamline X8C'
_definition
; The particular source of radiation. In general this will be a
***************
*** 3516,3522 ****
_type char
_list both
_list_reference '_diffrn_radiation_wavelength_id'
! loop_ _example 'Cu K\a' 'Cu K\a~1~' white-beam
_definition
; The nature of the radiation.
;
--- 3509,3515 ----
_type char
_list both
_list_reference '_diffrn_radiation_wavelength_id'
! loop_ _example CuK\a CuK\a~1~ white-beam
_definition
; The nature of the radiation.
;
***************
*** 3624,3630 ****
measurements, and must be included in looped lists.
The _diffrn_reflns_ data items specify the parameters that apply
! to all intensity measurements. The _diffrn_reflns_ data items
are not looped.
;
--- 3617,3623 ----
measurements, and must be included in looped lists.
The _diffrn_reflns_ data items specify the parameters that apply
! to all intensity measurements. The _diffrn_refln_ data items
are not looped.
;
***************
*** 3829,3836 ****
_units A^-1^
_units_detail 'reciprocal angstroms'
_definition
! ; The (sin theta)/lambda value in reciprocal angstroms for
! this reflection.
;
data_diffrn_refln_standard_code
--- 3822,3829 ----
_units A^-1^
_units_detail 'reciprocal angstroms'
_definition
! ; The sine theta over wavelength value in reciprocal
! angstroms for this reflection.
;
data_diffrn_refln_standard_code
***************
*** 4250,4266 ****
_type char
loop_ _enumeration
_enumeration_detail analytical 'analytical from crystal shape'
- cylinder 'cylindrical'
- empirical 'empirical from diffraction data'
integration 'integration from crystal shape'
! none 'no absorption correction applied'
! psiscan 'psi-scan corrections'
refdelf 'refined from delta-F'
sphere 'spherical'
_definition
! ; The absorption correction type and method. The value 'empirical'
! should NOT be used unless no more detailed information is
! available.
;
data_exptl_absorpt_process_details
--- 4243,4256 ----
_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
***************
*** 4267,4279 ****
_name '_exptl_absorpt_process_details'
_category exptl
_type char
! loop_ _example 'Tompa analytical'
! 'MolEN (Fair, 1990)'
! 'North, Phillips & Mathews, 1968)'
_definition
! ; Description of the absorption process applied to the
! intensities. A literature reference should be supplied
! for psi-scan techniques.
;
data_exptl_crystals_number
--- 4257,4265 ----
_name '_exptl_absorpt_process_details'
_category exptl
_type char
! _example 'Tompa analytical'
_definition
! ; Description of the absorption process applied to the intensities.
;
data_exptl_crystals_number
***************
*** 4314,4320 ****
_exptl_crystal_size_min 0.10
_exptl_crystal_density_diffrn 1.146
_exptl_crystal_density_meas ?
- _exptl_crystal_density_method 'not measured'
_exptl_crystal_F_000 656
;
;
--- 4300,4305 ----
***************
*** 4382,4390 ****
_type char
_list both
_list_reference '_exptl_crystal_id'
- loop_ _example 'flotation in aqueous KI'
- 'not measured'
- 'Berman density torsion balance'
_definition
; The method used to measure _exptl_crystal_density_meas.
--- 4367,4372 ----
***************
*** 4397,4405 ****
_list both
_list_reference '_exptl_crystal_id'
_definition
! ; A description of the quality and habit of the crystal.
! Dimensional data are better placed in the _exptl_crystal_face_
! data items.
;
data_exptl_crystal_F_000
--- 4379,4386 ----
_list both
_list_reference '_exptl_crystal_id'
_definition
! ; A description of the crystal quality and habit. Dimensional data
! are better placed in the _exptl_crystal_face_ data items.
;
data_exptl_crystal_F_000
***************
*** 4573,4579 ****
geometry, as calculated from the contents of the _atom_,
_cell_, and _symmetry_ data.
! Geometry data are usually redundant, in that they can be
calculated from other more fundamental quantities in the data
block. They serve, however, the dual purpose of providing a
check on the correctness of both sets of data, and of enabling
--- 4554,4560 ----
geometry, as calculated from the contents of the _atom_,
_cell_, and _symmetry_ data.
! Geometry data are therefore redundant, in that they can be
calculated from other more fundamental quantities in the data
block. They serve, however, the dual purpose of providing a
check on the correctness of both sets of data, and of enabling
***************
*** 5100,5106 ****
must match labels specified as _atom_site_label in the atom list.
The torsion angle definition should be that of Klyne and Prelog.
! Ref: Klyne, W. & Prelog, V. (1960). Experientia, 16, 521-523.
;
data_geom_torsion_atom_site_label_
--- 5081,5087 ----
must match labels specified as _atom_site_label in the atom list.
The torsion angle definition should be that of Klyne and Prelog.
! Ref: Klyne, W. and Prelog, V. (1960). Experientia, 16, 521-523.
;
data_geom_torsion_atom_site_label_
***************
*** 5124,5130 ****
vector site3-site4. Clockwise torsions are positive,
anticlockwise torsions are negative.
! Ref: Klyne, W. & Prelog, V. (1960). Experientia, 16, 521-523.
;
data_geom_torsion_publ_flag
--- 5105,5111 ----
vector site3-site4. Clockwise torsions are positive,
anticlockwise torsions are negative.
! Ref: Klyne, W. and Prelog, V. (1960). Experientia, 16, 521-523.
;
data_geom_torsion_publ_flag
***************
*** 5192,5198 ****
_journal_techeditor_code C910963
_journal_coden_ASTM ACSCEE
_journal_name_full
! 'Acta Crystallographica Section C'
_journal_year 1991
_journal_volume 47
_journal_issue NOV91
--- 5173,5179 ----
_journal_techeditor_code C910963
_journal_coden_ASTM ACSCEE
_journal_name_full
! 'Acta Crystallographica, Section C'
_journal_year 1991
_journal_volume 47
_journal_issue NOV91
***************
*** 5357,5363 ****
'_publ_contact_author_address' replace
'_publ_contact_author_name' replace
_example
! ; Professor Dr J.U. Blogs
Department of Structural Chemistry
RRDD Institute of Technology
Building #6-M57
--- 5338,5344 ----
'_publ_contact_author_address' replace
'_publ_contact_author_name' replace
_example
! ; Professor Dr. J.U. Blogs
Department of Structural Chemistry
RRDD Institute of Technology
Building #6-M57
***************
*** 5394,5400 ****
_name '_publ_contact_author_name'
_category publ
_type char
! _example 'Professor Dr J.U. Blogs'
_definition
; The name of the author submitting the manuscript and
data block. This is the person contacted by the journal
--- 5375,5381 ----
_name '_publ_contact_author_name'
_category publ
_type char
! _example 'Professor Dr. J.U. Blogs'
_definition
; The name of the author submitting the manuscript and
data block. This is the person contacted by the journal
***************
*** 5499,5506 ****
_category publ
_type char
_definition
! ; The name of the Co-editor whom the authors would like to
! process the submitted manuscript.
;
data_publ_requested_journal
--- 5480,5487 ----
_category publ
_type char
_definition
! ; The Co-editor's name requested to process the submitted
! manuscript.
;
data_publ_requested_journal
***************
*** 5508,5515 ****
_category publ
_type char
_definition
! ; The name of the journal to which the manuscript is being
! submitted.
;
data_publ_section_
--- 5489,5495 ----
_category publ
_type char
_definition
! ; The journal name requested for publication.
;
data_publ_section_
***************
*** 5558,5564 ****
; Research School of Chemistry
Australian National University
GPO Box 4
! Canberra, ACT
Australia 2601
;
;
--- 5538,5544 ----
; Research School of Chemistry
Australian National University
GPO Box 4
! Canberra, A.C.T.
Australia 2601
;
;
***************
*** 5611,5623 ****
_type char
_list both
_list_mandatory yes
! loop_ _example 'Bleary, Percival R.'
! "O'Neil, F.K."
! 'Van den Bossche, G.'
! 'Yang, D.-L.'
! 'Simonov, Yu.A'
! 'M\"uller, H.A.'
! 'Ross II, C.R.'
_definition
; The name of a publication author. If there are multiple authors
they will be looped with _publ_author_address. The family
--- 5591,5602 ----
_type char
_list both
_list_mandatory yes
! loop_ _example 'Bleary, Percival R.'
! "O'Neil, F.K."
! 'Van den Bossche, G.'
! 'Yang, D.-L.'
! 'Simonov, Yu.A'
! 'M\"uller, H.A.'
_definition
; The name of a publication author. If there are multiple authors
they will be looped with _publ_author_address. The family
***************
*** 5853,5861 ****
_refine_ls_extinction_method Zachariasen
_refine_ls_extinction_coef 3514(42)
_refine_ls_extinction_expression
! ; Larson, A. C. (1970). "Crystallographic Computing",
! edited by F. R. Ahmed. Eq. (22) p. 292. Copenhagen: Munksgaard.
! ;
_refine_ls_abs_structure_details
; The absolute configuration was assigned to agree
with the known chirality at C3 arising from its
--- 5832,5839 ----
_refine_ls_extinction_method Zachariasen
_refine_ls_extinction_coef 3514(42)
_refine_ls_extinction_expression
! 'Equ(22) p292 "Crystallographic Computing" Munksgaard 1970'
!
_refine_ls_abs_structure_details
; The absolute configuration was assigned to agree
with the known chirality at C3 arising from its
***************
*** 5951,5957 ****
_units_detail 'Angstroms'
_definition
; The highest resolution for the interplanar spacing in the
! reflections used in refinement. This is the smallest
d value.
;
--- 5929,5935 ----
_units_detail 'Angstroms'
_definition
; The highest resolution for the interplanar spacing in the
! reflection data used in refinement. This is the smallest
d value.
;
***************
*** 5964,5970 ****
_units_detail 'Angstroms'
_definition
; The lowest resolution for the interplanar spacing in the
! reflections used in refinement. This is the highest
d value.
;
--- 5942,5948 ----
_units_detail 'Angstroms'
_definition
; The lowest resolution for the interplanar spacing in the
! reflection data used in refinement. This is the highest
d value.
;
***************
*** 5988,5994 ****
the 'rho' value. Note that the magnitude of these values is
usually of the order of 10000.
! Ref: Becker, P. J. & Coppens, P. (1974). Acta Cryst. A30,
129-153.
Zachariasen, W. H. (1967). Acta Cryst. 23, 558-564.
Larson, A. C. (1967). Acta Cryst. 23, 664-665.
--- 5966,5972 ----
the 'rho' value. Note that the magnitude of these values is
usually of the order of 10000.
! Ref: Becker, P. J. and Coppens, P. (1974). Acta Cryst. A30,
129-153.
Zachariasen, W. H. (1967). Acta Cryst. 23, 558-564.
Larson, A. C. (1967). Acta Cryst. 23, 664-665.
***************
*** 5998,6008 ****
_name '_refine_ls_extinction_expression'
_category refine
_type char
! _example
! ; Larson, A. C. (1970). "Crystallographic Computing",
! edited by F. R. Ahmed. Eq. (22) p. 292.
! Copenhagen: Munksgaard.
! ;
_definition
; A description or reference of the extinction correction equation
used to apply the data item _refine_ls_extinction_coef. This
--- 5976,5982 ----
_name '_refine_ls_extinction_expression'
_category refine
_type char
! _example 'Equ (22) p292 "Crystal. Computing" Munksgaard 1970'
_definition
; A description or reference of the extinction correction equation
used to apply the data item _refine_ls_extinction_coef. This
***************
*** 6015,6022 ****
_category refine
_type char
_enumeration_default 'Zachariasen'
! loop_ _example 'B-C type 2 Gaussian isotropic'
! 'none'
_definition
; A description of the extinction correction method applied with
the data item _refine_ls_extinction_coef. This description should
--- 5989,5995 ----
_category refine
_type char
_enumeration_default 'Zachariasen'
! _example 'B-C type 2 Gaussian isotropic'
_definition
; A description of the extinction correction method applied with
the data item _refine_ls_extinction_coef. This description should
***************
*** 6038,6044 ****
are applied the multiple coefficients cannot be contained in
*_extinction_coef and must be listed in _refine_special_details.
! Ref: Becker, P. J. & Coppens, P. (1974). Acta Cryst. A30,
129-153.
Zachariasen, W. H. (1967). Acta Cryst. 23, 558-564.
Larson, A. C. (1967). Acta Cryst. 23, 664-665.
--- 6011,6017 ----
are applied the multiple coefficients cannot be contained in
*_extinction_coef and must be listed in _refine_special_details.
! Ref: Becker, P. J. and Coppens, P. (1974). Acta Cryst. A30,
129-153.
Zachariasen, W. H. (1967). Acta Cryst. 23, 558-564.
Larson, A. C. (1967). Acta Cryst. 23, 664-665.
***************
*** 6074,6080 ****
Nref = the number of reflections used in the refinement
Nparam = the number of refined parameters
! sum is taken over the specified reflections
;
data_refine_ls_hydrogen_treatment
--- 6047,6053 ----
Nref = the number of reflections used in the refinement
Nparam = the number of refined parameters
! sum is taken over the specified reflection data
;
data_refine_ls_hydrogen_treatment
***************
*** 6184,6190 ****
F(obs) = the observed structure-factor amplitudes
F(calc) = the calculated structure-factor amplitudes
! sum is taken over the specified reflections
;
data_refine_ls_R_Fsqd_factor
--- 6157,6163 ----
F(obs) = the observed structure-factor amplitudes
F(calc) = the calculated structure-factor amplitudes
! sum is taken over the specified reflection data
;
data_refine_ls_R_Fsqd_factor
***************
*** 6208,6214 ****
F(calc)^2^ = squares of the calculated structure-factor
amplitudes
! sum is taken over the specified reflections
;
data_refine_ls_R_I_factor
--- 6181,6187 ----
F(calc)^2^ = squares of the calculated structure-factor
amplitudes
! sum is taken over the specified reflection data
;
data_refine_ls_R_I_factor
***************
*** 6222,6228 ****
_reflns_observed_criterion) and included in the refinement.
This is most often calculated in Rietveld refinements of powder
! data, where it is referred to as R~B~ or R~Bragg~.
sum | I(obs) - I(calc) |
R(I) = ------------------------
--- 6195,6201 ----
_reflns_observed_criterion) and included in the refinement.
This is most often calculated in Rietveld refinements of powder
! data, when it is referred to as R~B~ or R~Bragg~.
sum | I(obs) - I(calc) |
R(I) = ------------------------
***************
*** 6231,6237 ****
I(obs) = the net observed intensities
I(calc) = the net calculated intensities
! sum is taken over the specified reflections
;
data_refine_ls_restrained_S_
--- 6204,6210 ----
I(obs) = the net observed intensities
I(calc) = the net calculated intensities
! sum is taken over the specified reflection data
;
data_refine_ls_restrained_S_
***************
*** 6270,6277 ****
N~param~ = the number of refined parameters
(see _refine_ls_number_parameters)
! sum is taken over the specified reflections
! sum~r~ is taken over the restraints
;
data_refine_ls_shift/esd_
--- 6243,6250 ----
N~param~ = the number of refined parameters
(see _refine_ls_number_parameters)
! sum is taken over the specified reflection data
! sum~r~ is taken over the restraint data
;
data_refine_ls_shift/esd_
***************
*** 6291,6303 ****
_category refine
_type char
loop_ _enumeration
! _enumeration_detail F 'structure factor magnitude'
Fsqd 'structure factor squared'
! Inet 'net intensity'
_enumeration_default F
_definition
! ; Structure-factor coefficient |F|, F^2^ or I, used in the
! least-squares refinement process.
;
data_refine_ls_weighting_details
--- 6264,6276 ----
_category refine
_type char
loop_ _enumeration
! _enumeration_detail Inet 'net intensity'
Fsqd 'structure factor squared'
! F 'structure factor magnitude'
_enumeration_default F
_definition
! ; Structure-factor coefficient |F|, F^2^ or I, used in the least-
! squares refinement process.
;
data_refine_ls_weighting_details
***************
*** 6307,6313 ****
_type char
_example
; Sigdel model of Konnert-Hendrickson:
! Sigdel = Afsig + Bfsig*(sin(\q)/\l - 1/6)
Afsig = 22.0, Bfsig = 150.0 at the beginning of refinement.
Afsig = 16.0, Bfsig = 60.0 at the end of refinement.
;
--- 6280,6286 ----
_type char
_example
; Sigdel model of Konnert-Hendrickson:
! Sigdel = Afsig + Bfsig*(sin(theta)/lambda-1/6)
Afsig = 22.0, Bfsig = 150.0 at the beginning of refinement.
Afsig = 16.0, Bfsig = 60.0 at the end of refinement.
;
***************
*** 6340,6347 ****
_type numb
_enumeration_range 0.0:
_definition
! ; Weighted residual factors for all reflections, and for
! reflections classified as 'observed' (see
_reflns_observed_criterion) and used in the refinement.
The reflections also satisfy the resolution limits established
by _refine_ls_d_res_high and _refine_ls_d_res_low.
--- 6313,6320 ----
_type numb
_enumeration_range 0.0:
_definition
! ; Weighted residual factors for all reflection data, and for
! reflection data classified as 'observed' (see
_reflns_observed_criterion) and used in the refinement.
The reflections also satisfy the resolution limits established
by _refine_ls_d_res_high and _refine_ls_d_res_low.
***************
*** 6357,6363 ****
_refine_ls_structure_factor_coef
w = the least-squares weight
! sum is taken over the specified reflections
;
data_refine_special_details
--- 6330,6336 ----
_refine_ls_structure_factor_coef
w = the least-squares weight
! sum is taken over the specified reflection data
;
data_refine_special_details
***************
*** 6404,6410 ****
# - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -
_definition
; Data items in the _refln_ category record details about the
! reflections used to determine the _atom_site_ data items.
The _refln_ data items refer to individual reflections and must
be included in looped lists.
--- 6377,6383 ----
# - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -
_definition
; Data items in the _refln_ category record details about the
! reflection data used to determine the _atom_site_ data items.
The _refln_ data items refer to individual reflections and must
be included in looped lists.
***************
*** 6463,6469 ****
_list yes
_list_reference '_refln_index_'
_definition
! ; The calculated, measured and standard uncertainty (derived from
measurement) of the structure factors, in electrons.
;
--- 6436,6442 ----
_list yes
_list_reference '_refln_index_'
_definition
! ; The calculated, measured and standard deviation (derived from
measurement) of the structure factors, in electrons.
;
***************
*** 6476,6482 ****
_list yes
_list_reference '_refln_index_'
_definition
! ; Calculated, measured and estimated standard uncertainty (derived
from measurement) of the squared structure factors, in electrons
squared.
;
--- 6449,6455 ----
_list yes
_list_reference '_refln_index_'
_definition
! ; Calculated, measured and estimated standard deviations (derived
from measurement) of the squared structure factors, in electrons
squared.
;
***************
*** 6504,6510 ****
_list yes
_list_reference '_refln_index_'
_definition
! ; The calculated, measured and standard uncertainty (derived from
measurement) of the intensity, in the measured units.
;
--- 6477,6483 ----
_list yes
_list_reference '_refln_index_'
_definition
! ; The calculated, measured and standard deviation (derived from
measurement) of the intensity, in the measured units.
;
***************
*** 6598,6604 ****
_units A^-1^
_units_detail 'reciprocal Angstroms'
_definition
! ; The (sin theta)/lambda value in reciprocal angstroms for this
reflection.
;
--- 6571,6577 ----
_units A^-1^
_units_detail 'reciprocal Angstroms'
_definition
! ; The (sin theta)/lambda in reciprocal angstroms for this
reflection.
;
***************
*** 6705,6711 ****
_units_detail 'Angstroms'
_definition
; The highest and lowest resolution in angstroms for the
! interplanar spacings in the reflections. These are the
smallest and largest d values.
;
--- 6678,6684 ----
_units_detail 'Angstroms'
_definition
; The highest and lowest resolution in angstroms for the
! interplanar spacings in the reflection data. These are the
smallest and largest d values.
;
***************
*** 6742,6748 ****
_name '_reflns_observed_criterion'
_category reflns
_type char
! _example 'I>2\s(I)'
_definition
; The criterion used to classify a reflection as 'observed'. This
criterion is usually expressed in terms of a sigma(I) or sigma(F)
--- 6715,6721 ----
_name '_reflns_observed_criterion'
_category reflns
_type char
! _example '>2sigma(I)'
_definition
; The criterion used to classify a reflection as 'observed'. This
criterion is usually expressed in terms of a sigma(I) or sigma(F)
***************
*** 6839,6845 ****
# - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -
_definition
; Data items in the _reflns_shell_ category record details about
! the reflections used to determine the _atom_site_ data items,
as broken down by shells of resolution.
;
--- 6812,6818 ----
# - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -
_definition
; Data items in the _reflns_shell_ category record details about
! the reflection data used to determine the _atom_site_ data items,
as broken down by shells of resolution.
;
***************
*** 6852,6858 ****
_units_detail 'Angstroms'
_definition
; The highest resolution for the interplanar spacing in the
! reflections in this shell. This is the smallest d value.
;
data_reflns_shell_d_res_low
--- 6825,6831 ----
_units_detail 'Angstroms'
_definition
; The highest resolution for the interplanar spacing in the
! reflection data in this shell. This is the smallest d value.
;
data_reflns_shell_d_res_low
***************
*** 6864,6870 ****
_units_detail 'Angstroms'
_definition
; The lowest resolution for the interplanar spacing in the
! reflections in this shell. This is the largest d value.
;
data_reflns_shell_meanI_over_sigI_all
--- 6837,6843 ----
_units_detail 'Angstroms'
_definition
; The lowest resolution for the interplanar spacing in the
! reflection data in this shell. This is the largest d value.
;
data_reflns_shell_meanI_over_sigI_all
***************
*** 6894,6900 ****
_category reflns_shell
_type numb
_definition
! ; The total number of reflections measured for this
resolution shell.
;
--- 6867,6873 ----
_category reflns_shell
_type numb
_definition
! ; The total number of diffraction reflections measured for this
resolution shell.
;
***************
*** 6903,6909 ****
_category reflns_shell
_type numb
_definition
! ; The number of reflections classified as 'observed'
(see _reflns_observed_criterion) measured for this
resolution shell.
;
--- 6876,6882 ----
_category reflns_shell
_type numb
_definition
! ; The number of diffraction reflections classified as 'observed'
(see _reflns_observed_criterion) measured for this
resolution shell.
;
***************
*** 6924,6930 ****
_type numb
_enumeration_range 0:
_definition
! ; The total number of reflections which are
symmetrically unique after merging for this resolution shell.
;
--- 6897,6903 ----
_type numb
_enumeration_range 0:
_definition
! ; The total number of diffraction reflections which are
symmetrically unique after merging for this resolution shell.
;
***************
*** 6934,6940 ****
_type numb
_enumeration_range 0:
_definition
! ; The total number of reflections classified as
'observed' (see _reflns_observed_criterion) which are
symmetrically unique after merging for this resolution shell.
;
--- 6907,6913 ----
_type numb
_enumeration_range 0:
_definition
! ; The total number of diffraction reflections classified as
'observed' (see _reflns_observed_criterion) which are
symmetrically unique after merging for this resolution shell.
;
***************
*** 6945,6952 ****
_type numb
_enumeration_range 0.0:
_definition
! ; The percentage of geometrically possible reflections
! represented by all reflections measured for this
resolution shell.
;
--- 6918,6925 ----
_type numb
_enumeration_range 0.0:
_definition
! ; The percentage of geometrically possible diffraction reflections
! represented by all diffraction reflections measured for this
resolution shell.
;
***************
*** 6956,6963 ****
_type numb
_enumeration_range 0.0:
_definition
! ; The percentage of geometrically possible reflections
! represented by reflections classified as
'observed' (see _reflns_observed_criterion) measured for this
resolution shell.
;
--- 6929,6936 ----
_type numb
_enumeration_range 0.0:
_definition
! ; The percentage of geometrically possible diffraction reflections
! represented by diffraction reflections classified as
'observed' (see _reflns_observed_criterion) measured for this
resolution shell.
;
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