diff --git a/cif_core.dic b/cif_core.dic index baf9979..3ac2878 100644 --- a/cif_core.dic +++ b/cif_core.dic @@ -11,7 +11,7 @@ data_CIF_CORE _dictionary.title CIF_CORE _dictionary.class Instance _dictionary.version 3.3.0 - _dictionary.date 2026-04-30 + _dictionary.date 2026-05-04 _dictionary.uri https://raw.githubusercontent.com/COMCIFS/cif_core/master/cif_core.dic _dictionary.ddl_conformance 4.2.0 @@ -21685,7 +21685,7 @@ 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 @@ -21695,7 +21695,7 @@ 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. @@ -22710,7 +22710,7 @@ 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 @@ -22720,7 +22720,7 @@ 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 @@ -29118,7 +29118,7 @@ save_ Changed the purpose of the _diffrn_radiation_wavelength.id data item from 'Encode' to 'Key'. ; - 3.3.0 2026-04-30 + 3.3.0 2026-05-04 ; # Please update the date above and describe the change below until # ready for the next release @@ -29298,4 +29298,8 @@ save_ Added PIDs for instrumentation. Improved DIFFRN_MEASUREMENT category description. + + 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] ;