data_0-TOPOS_DOKJIX_sqc973 _database_code_CSD DOKJIX _audit_creation_date 12/23/2020 _audit_creation_method ToposPro _chemical_formula_structural sqc973 _chemical_name_systematic ; catena-((\m~4~-Oxalato)-bis(\m~2~-5-(2'-pyrimidyl)tetrazolato)-di-cad mium(ii)monohydrate). ; _chemical_formula_sum 'Cd0 V0' _citation_journal_abbrev CRYSTENGCOMM _citation_year 2008 _citation_journal_volume 10 _citation_page_first 1443 _citation_special_details ; Experiment details: luminescent. File: search24.cif. CENTAT: Cd1 Cd 2 SIMPLIG: Sc=C5H3N6 Ti=H2O V=C2O4| ; loop_ _publ_author_name 'Jian-Yong ZHANG' 'Qi YUE' 'Qin-Xiang JIA' 'Ai-Ling CHENG' 'En-Qing GAO' _cell_length_a 10.391 _cell_length_b 16.868 _cell_length_c 11.273 _cell_angle_alpha 90 _cell_angle_beta 115.251 _cell_angle_gamma 90 _cell_volume 1787.08 _cell_formula_units_Z 4 _symmetry_space_group_name_H-M 'P 21/c' _symmetry_Int_Tables_number 14 _refine_ls_R_factor_all 0 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 x,1/2-y,1/2+z loop_ _atom_site_label _atom_site_type_symbol _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cd2 Cd 4 0.71100 0.68813 0.65014 1.0000 V1 V 4 0.52010 0.75227 0.27629 1.0000 Cd1 Cd 4 0.33214 0.81260 0.90127 1.0000 loop_ _topol_link.node_label_1 _topol_link.node_label_2 _topol_link.distance _topol_link.site_symmetry_symop_1 _topol_link.site_symmetry_translation_1_x _topol_link.site_symmetry_translation_1_y _topol_link.site_symmetry_translation_1_z _topol_link.site_symmetry_symop_2 _topol_link.site_symmetry_translation_2_x _topol_link.site_symmetry_translation_2_y _topol_link.site_symmetry_translation_2_z _topol_link.type _topol_link.multiplicity Cd2 V1 3.0619 1 0 0 0 4 0 1 0 v 4 Cd2 Cd1 6.2042 1 0 0 0 1 1 0 0 v 4 Cd2 V1 3.9666 1 0 0 0 1 0 0 0 v 4 Cd2 Cd1 6.3592 1 0 0 0 2 1 -1 1 v 4 V1 Cd1 3.0568 1 0 0 0 4 0 1 -1 v 4 V1 Cd1 3.9596 1 0 0 0 1 0 0 -1 v 4 #End of data_0-TOPOS_DOKJIX_sqc973