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Corrected the definition of a* in _atom_site.B_iso_or_equiv and similar #557

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Corrected the definition of a* in _atom_site.B_iso_or_equiv and similar #557

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16 changes: 10 additions & 6 deletions cif_core.dic
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Original file line number Diff line number Diff line change
Expand Up @@ -10,7 +10,7 @@ data_CIF_CORE
_dictionary.title CIF_CORE
_dictionary.class Instance
_dictionary.version 3.3.0
_dictionary.date 2025-09-18
_dictionary.date 2025-09-21
_dictionary.uri
https://raw.githubusercontent.com/COMCIFS/cif_core/master/cif_core.dic
_dictionary.ddl_conformance 4.2.0
Expand Down Expand Up @@ -21363,7 +21363,7 @@ save_atom_site.b_iso_or_equiv

_definition.id '_atom_site.B_iso_or_equiv'
_alias.definition_id '_atom_site_B_iso_or_equiv'
_definition.update 2023-01-16
_definition.update 2025-09-21
_description.text
;
Isotropic atomic displacement parameter, or equivalent isotropic
Expand All @@ -21373,7 +21373,7 @@ save_atom_site.b_iso_or_equiv
B(equiv) = (1/3) sum~i~[sum~j~(B^ij^ a*~i~ a*~j~ a~i~.a~j~)]

a = the real-space cell vectors
a* = the reciprocal-space cell lengths
a* = the reciprocals of the direct-space cell lengths
B^ij^ = 8 π^2^ U^ij^
Ref: Fischer, R. X. & Tillmanns, E. (1988). Acta Cryst. C44, 775-776.

Expand Down Expand Up @@ -22388,7 +22388,7 @@ save_atom_site.u_iso_or_equiv

_definition.id '_atom_site.U_iso_or_equiv'
_alias.definition_id '_atom_site_U_iso_or_equiv'
_definition.update 2023-01-13
_definition.update 2025-09-21
_description.text
;
Isotropic atomic displacement parameter, or equivalent isotropic
Expand All @@ -22398,7 +22398,7 @@ save_atom_site.u_iso_or_equiv
U(equiv) = (1/3) sum~i~[sum~j~(U^ij^ a*~i~ a*~j~ a~i~.a~j~)]

a = the real-space cell vectors
a* = the reciprocal-space cell lengths
a* = the reciprocals of the direct-space cell lengths
Ref: Fischer, R. X. & Tillmanns, E. (1988). Acta Cryst. C44, 775-776.
;
_name.category_id atom_site
Expand Down Expand Up @@ -28774,7 +28774,7 @@ save_
Changed the purpose of the _diffrn_radiation_wavelength.id data item
from 'Encode' to 'Key'.
;
3.3.0 2025-09-18
3.3.0 2025-09-21
;
# Please update the date above and describe the change below until
# ready for the next release
Expand Down Expand Up @@ -28918,4 +28918,8 @@ save_
and added _cell.formula_units_Z_details. (bm)

Removed the _cell_angle.beta_su and _cell_angle.gamma_su aliases.

Corrected the definition of a* in _atom_site.B_iso_or_equiv and
_atom_site.U_iso_or_equiv. [bm, after Nespolo, M. (2024).
J. Appl. Cryst. 57, 1733-1746]
;
11 changes: 7 additions & 4 deletions templ_attr.cif
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Expand Up @@ -10,7 +10,7 @@ data_TEMPL_ATTR
_dictionary.title TEMPL_ATTR
_dictionary.class Template
_dictionary.version 1.4.11
_dictionary.date 2025-05-19
_dictionary.date 2025-09-21
_dictionary.uri https://raw.githubusercontent.com/COMCIFS/cif_core/master/templ_attr.cif
_dictionary.ddl_conformance 4.2.0
_description.text
Expand Down Expand Up @@ -570,7 +570,7 @@ save_aniso_bij
T = exp{-1/4 sum~i~ [ sum~j~ (B^ij^ h~i~ h~j~ a*~i~ a*~j~) ] }

h = the Miller indices
a* = the reciprocal-space cell lengths
a* = the reciprocals of the direct-space cell lengths

The unique elements of the real symmetric matrix are entered by row.

Expand Down Expand Up @@ -668,7 +668,7 @@ save_aniso_uij
T = exp{ -2π^2^ sum~i~ [ sum~j~ (U^ij^ h~i~ h~j~ a*~i~ a*~j~) ] }

h = the Miller indices
a* = the reciprocal-space cell lengths
a* = the reciprocals of the direct-space cell lengths

The unique elements of the real symmetric matrix are entered by row.

Expand Down Expand Up @@ -1033,7 +1033,7 @@ save_display_colour

Updated description of _site_symmetry.
;
1.4.11 2025-05-19
1.4.11 2025-09-21
;
# Please update the date above and describe the change below until
# ready for the next release
Expand Down Expand Up @@ -1064,4 +1064,7 @@ save_display_colour
Updated description of _site_symmetry.

Added reference to cartn_matrix and fract_matrix.

Corrected the definition of a* in save_aniso_bij and save_aniso_uij.
[bm, after Nespolo, M. (2024). J. Appl. Cryst. 57, 1733-1746]
;