From 8f24616809f86d437b6613f8f1b6588651d1a088 Mon Sep 17 00:00:00 2001 From: Brian McMahon Date: Sun, 21 Sep 2025 03:01:09 +0100 Subject: [PATCH] Corrected the definition of a* in _atom_site.B_iso_or_equiv and similar --- cif_core.dic | 16 ++++++++++------ templ_attr.cif | 11 +++++++---- 2 files changed, 17 insertions(+), 10 deletions(-) diff --git a/cif_core.dic b/cif_core.dic index 43bfd927..693f689b 100644 --- a/cif_core.dic +++ b/cif_core.dic @@ -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 @@ -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 @@ -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. @@ -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 @@ -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 @@ -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 @@ -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] ; diff --git a/templ_attr.cif b/templ_attr.cif index f2c26309..65c557d1 100644 --- a/templ_attr.cif +++ b/templ_attr.cif @@ -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 @@ -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. @@ -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. @@ -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 @@ -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] ;