diff --git a/cif_core.dic b/cif_core.dic index 43bfd92..27f250d 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 2025-10-22 _dictionary.uri https://raw.githubusercontent.com/COMCIFS/cif_core/master/cif_core.dic _dictionary.ddl_conformance 4.2.0 @@ -976,6 +976,99 @@ save_cell.formula_units_z_details save_ +save_cell.formula_units_z_prime + + _definition.id '_cell.formula_units_Z_prime' + _definition.update 2025-10-22 + _description.text +; + Z' specifies the number of molecules in the asymmetric unit. + It is defined as the number of formula units in the unit cell + (_cell.formula_units_Z) divided by the multiplicity of the + general position of the corresponding space group. Z' can be + a fraction or a positive integer. + + Note that correct assignment of Z' may be difficult for some + complex structures (Flack, 2002; Steed et al., 2014). For such + cases a justification of the assigned value should be given in + _cell.formula_units_Z_prime_details. + + Ref: Flack, H. D. (2002). + https://www.iucr.org/__data/iucr/lists/coredmg/msg00196.html + Steed, J. et al. (2014). https://zprime.co.uk/limitations +; + _name.category_id cell + _name.object_id formula_units_Z_prime + _type.purpose Number + _type.source Assigned + _type.container Single + _type.contents Real + _enumeration.range 0: + _units.code none + + loop_ + _description_example.case + _description_example.detail + 5 +; + Crystal structure contains five molecules in the asymmetric unit. + One such crystal structure (tetraphenylphosphonium octahydrotriborate) + is described by Beckett, M. A. et al. (2010). Acta Cryst. E66, o833. +; + 1.5 +; + Crystal structure contains one and a half instances of a molecule + in the asymmetric unit. One such crystal structure + [9-(methoxymethyl)anthracene] is described by Liu, J. et al. + (2007). Acta Cryst. E63, o4442. +; + 0.5 +; + Crystal structure contains half of a molecule in the asymmetric unit. + One such crystal structure [(E)-1,1,4,4-tetraphenylbut-2-yne-1,4-diol] + is described by Sundar, J. K. et al. (2010). Acta Cryst. E66, o679. +; + +save_ + +save_cell.formula_units_z_prime_details + + _definition.id '_cell.formula_units_Z_prime_details' + _definition.update 2025-10-22 + _description.text +; + An account of the assigned value of Z', the number of molecules in + the asymmetric unit, where there is difficulty in deciding the + appropriate value for reasons of symmetry, chirality, disorder etc. + (Flack, 2002; Steed et al., 2014). + + Ref: Flack, H. D. (2002). + https://www.iucr.org/__data/iucr/lists/coredmg/msg00196.html + Steed, J. et al. (2014). https://zprime.co.uk/limitations +; + _name.category_id cell + _name.object_id formula_units_Z_prime_details + _type.purpose Describe + _type.source Recorded + _type.container Single + _type.contents Text + _description_example.case +; + Z' has been assigned the value 1 as the catenane is considered + a single complex of two interlocked molecules that cannot be + chemically separated, in preference to a crystallographic + interpretation that considers it as two interlinked independent + molecules that would suggest setting Z' = 2. +; + _description_example.detail +; + Based on a discussion in https://zprime.co.uk/limitations of a + structure (QINJIG) reported by Watanabe, N. et al. (1999). + Chem. Lett. 28, 915-916. +; + +save_ + save_cell.length_a _definition.id '_cell.length_a' @@ -28774,7 +28867,7 @@ 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 2025-10-22 ; # Please update the date above and describe the change below until # ready for the next release @@ -28918,4 +29011,6 @@ save_ and added _cell.formula_units_Z_details. (bm) Removed the _cell_angle.beta_su and _cell_angle.gamma_su aliases. + + Added _cell.formula_units_Z_prime and *_details. (bm) ;