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Changed 'elements' to 'operations' in _space_group.multiplicity. #646

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Merged
jamesrhester merged 1 commit into from
Sep 4, 2026
Merged

Changed 'elements' to 'operations' in _space_group.multiplicity. #646

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24 changes: 17 additions & 7 deletions cif_core.dic
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Original file line number Diff line number Diff line change
Expand Up @@ -11,7 +11,7 @@ data_CIF_CORE
_dictionary.title CIF_CORE
_dictionary.class Instance
_dictionary.version 3.3.0
_dictionary.date 2026-07-20
_dictionary.date 2026-09-01
_dictionary.uri
https://raw.githubusercontent.com/COMCIFS/cif_core/master/cif_core.dic
_dictionary.ddl_conformance 4.2.0
Expand Down Expand Up @@ -8546,12 +8546,11 @@ save_
save_reflns_shell.d_res_limits

_definition.id '_reflns_shell.d_res_limits'
_definition.update 2012-11-26
_definition.update 2026-08-20
_description.text
;
Resolution for the reflections in this shell stored as
the list of lowest and highest values. This is the
category key.
the list of lowest and highest values.
;
_name.category_id reflns_shell
_name.object_id d_res_limits
Expand Down Expand Up @@ -12126,10 +12125,10 @@ save_
save_space_group.multiplicity

_definition.id '_space_group.multiplicity'
_definition.update 2021-03-01
_definition.update 2026-09-01
_description.text
;
Number of unique symmetry elements in the space group.
Number of unique symmetry operations in the space group.
;
_name.category_id space_group
_name.object_id multiplicity
Expand Down Expand Up @@ -26336,6 +26335,8 @@ save_atom_type_scat.exponential_polynomial_coefs

where s = sin(θ)/λ, θ is the diffraction angle and λ is the wavelength
of the incident radiation in angstroms.

Ref: Thorkildsen, G. (2023). Acta Cryst. A79, 318–330.
;
_name.category_id atom_type_scat
_name.object_id exponential_polynomial_coefs
Expand Down Expand Up @@ -26426,6 +26427,8 @@ save_atom_type_scat.gaussian_coefs

where s = sin(θ)/λ, θ is the diffraction angle and λ is the wavelength
of the incident radiation in angstroms.

Ref: Thorkildsen, G. (2023). Acta Cryst. A79, 318–330.
;
_name.category_id atom_type_scat
_name.object_id Gaussian_coefs
Expand Down Expand Up @@ -29514,7 +29517,7 @@ save_
Changed the purpose of the _diffrn_radiation_wavelength.id data item
from 'Encode' to 'Key'.
;
3.3.0 2026-07-20
3.3.0 2026-09-01
;
Expanded available form factor parameterisations, added support for
isotopes and symmforms for atom sites. More details can be added
Expand Down Expand Up @@ -29594,4 +29597,11 @@ save_
_space_group.transform_Qq_xyz from symCIF to SPACE_GROUP.

Remove _exptl_crystal.id as it is present in multiblock dictionary.

Changed 'elements' to 'operations' in _space_group.multiplicity.

_reflns_shell.d_res_limits is not the key to the category.

Added Thorkildsen reference to _atom_type_scat.Gaussian_coefs
and _atom_type_scat.exponential_polynomial_coefs.
;