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