data_0-TOPOS_EJONOH_xbe;sqc522
_database_code_CSD                  EJONOH
_audit_creation_date                12/23/2020
_audit_creation_method              ToposPro
_chemical_formula_structural        xbe;sqc522
_chemical_name_systematic
;
catena-((\m~4~-benzene-1,2,4,5-tetracarboxylato)-bis(\m~3~-5-(2-pyraz
inyl)tetrazolato)-tetra-aqua-tri-cobalt(ii) pentahydrate). 
;
_chemical_formula_sum               'Ti0 V0 Co0'
_citation_journal_abbrev            CRYSTENGCOMM
_citation_year                      2011
_citation_journal_volume            13
_citation_page_first                230
_citation_special_details
;
File: search24.cif. 
CENTAT: Co1 Co2
SIMPLIG: Sc=H2O Ti=C5H3N6 V=C1
0H2O8| 
;
loop_
_publ_author_name
'En-Cui YANG'
'Yan FENG'
'Zhong-Yi LIU'
'Tian-Yu LIU'
'Xiao-Jun ZHAO'
_cell_length_a                      8.2152
_cell_length_b                      8.9387
_cell_length_c                      12.3961
_cell_angle_alpha                   109.846
_cell_angle_beta                    92.651
_cell_angle_gamma                   106.725
_cell_volume                        809.4639
_cell_formula_units_Z               1
_symmetry_space_group_name_H-M      'P -1'
_symmetry_Int_Tables_number         2
_refine_ls_R_factor_all             0
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-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
Co2 Co 2 0.96792 0.94415 0.82077 1.0000
Co1 Co 1 0.50000 0.50000 0.50000 1.0000
V1 V 1 0.50000 0.00000 0.50000 1.0000
Ti1 Ti 2 0.22881 0.78979 0.80664 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
Co2 Ti1 2.8462 1 0 0 0 1 1 0 0 v 2
Co2 V1 5.6458 1 0 0 0 1 0 1 0 v 2
Co2 Ti1 5.0045 1 0 0 0 2 1 2 2 v 2
Co1 V1 4.4693 1 0 0 0 1 0 0 0 v 2
Co1 Ti1 4.8519 1 0 0 0 1 0 0 0 v 2
#End of data_0-TOPOS_EJONOH_xbe;sqc522