diff --git a/cif_ms.dic b/cif_ms.dic index 78c9d81..47a29a8 100644 --- a/cif_ms.dic +++ b/cif_ms.dic @@ -71,6 +71,9 @@ save_ATOM_SITE used in crystallographic structure studies. Items in this dictionary enhance those in cif_core.cif to cover modulated structures. + + _atom_site.structure_id may be omitted if only one _structure.id + is present in the same data block. ; _name.category_id ATOM _name.object_id ATOM_SITE @@ -9130,7 +9133,7 @@ save_ATOM_SITES_AXES _definition.id ATOM_SITES_AXES _definition.scope Category _definition.class Loop - _definition.update 2024-08-09 + _definition.update 2026-06-15 _description.text ; Data items in the ATOM_SITES_AXES category record @@ -9138,16 +9141,26 @@ save_ATOM_SITES_AXES displacements and rotations of atoms and rigid groups. Details for individual atom sites are described by data items in the ATOM_SITE_DISPLACE_ and ATOM_SITE_ROT_ categories. + + _atom_sites_axes.structure_id may be omitted if only one + _structure.id is present in the same data block. ; _name.category_id CIF_MS_HEAD _name.object_id ATOM_SITES_AXES - _category_key.name '_atom_sites_axes.matrix_seq_id' + + loop_ + _category_key.name + '_atom_sites_axes.matrix_seq_id' + '_atom_sites_axes.structure_id' + _description_example.case ; #\#CIF_2.0 # - - - - data truncated for brevity - - - - + _structure.id "4,4'-Dichlorobiphenyl Sulfone" + loop_ _atom_sites_axes.matrix_seq_id _atom_sites_axes.matrix @@ -9225,6 +9238,17 @@ save_atom_sites_axes.matrix_seq_id save_ +save_atom_sites_axes.structure_id + + _definition.id '_atom_sites_axes.structure_id' + _name.category_id atom_sites_axes + _name.object_id structure_id + + _import.get + [{'file':templ_attr.cif 'save':structure_id_key}] + +save_ + save_atom_sites_axes.transf_description _definition.id '_atom_sites_axes.transf_description' @@ -9313,20 +9337,26 @@ save_ATOM_SITES_MODULATION _definition.id ATOM_SITES_MODULATION _definition.scope Category _definition.class Set - _definition.update 2025-06-04 + _definition.update 2026-06-15 _description.text ; Data items in the ATOM_SITES_MODULATION category record details common to the modulation of atom sites in a modulated structure. + + _atom_sites_modulation.structure_id may be omitted if only one + _structure.id is present in the same data block. ; _name.category_id CIF_MS_HEAD _name.object_id ATOM_SITES_MODULATION + _category_key.name '_atom_sites_modulation.structure_id' _description_example.case ; #\#CIF_2.0 # - - - - data truncated for brevity - - - - + _structure.id Fe(NCS)~2~ + _cell.modulation_dimension 1 loop_ @@ -9690,6 +9720,17 @@ save_atom_sites_modulation.global_phase_t_9 save_ +save_atom_sites_modulation.structure_id + + _definition.id '_atom_sites_modulation.structure_id' + _name.category_id atom_sites_modulation + _name.object_id structure_id + + _import.get + [{'file':templ_attr.cif 'save':structure_id_key}] + +save_ + save_ATOM_SITES_ORTHO _definition.id ATOM_SITES_ORTHO @@ -9708,6 +9749,9 @@ save_ATOM_SITES_ORTHO until a desired degree of orthogonality and completeness is reached (see _atom_site_occ_crenel.ortho_eps). + _atom_sites_ortho.structure_id may be omitted if only one + _structure.id is present in the same data block. + References: Petricek, V., Van Der Lee & Evain, M. (1995). Acta Cryst. A51, 529-535. DOI 10.1107/S0108767395000365 On the Use of Crenel Functions for Occupationally Modulated @@ -9726,13 +9770,20 @@ save_ATOM_SITES_ORTHO ; _name.category_id CIF_MS_HEAD _name.object_id ATOM_SITES_ORTHO - _category_key.name '_atom_sites_ortho.func_id' + + loop_ + _category_key.name + '_atom_sites_ortho.func_id' + '_atom_sites_ortho.structure_id' + _description_example.case ; #\#CIF_2.0 # - - - - data truncated for brevity - - - - + _structure.id "\d~1~-CoZn~7.8~" + _cell.modulation_dimension 1 loop_ @@ -9855,6 +9906,17 @@ save_atom_sites_ortho.func_id save_ +save_atom_sites_ortho.structure_id + + _definition.id '_atom_sites_ortho.structure_id' + _name.category_id atom_sites_ortho + _name.object_id structure_id + + _import.get + [{'file':templ_attr.cif 'save':structure_id_key}] + +save_ + save_atom_sites_ortho.wave_vector_seq_id_list _definition.id '_atom_sites_ortho.wave_vector_seq_id_list'