data_0-TOPOS_CIHQIV_sqc3051
_database_code_CSD                  CIHQIV
_audit_creation_date                12/23/2020
_audit_creation_method              ToposPro
_chemical_formula_structural        sqc3051
_chemical_name_systematic
;
catena-(bis(\m~3~-5-(Pyrazin-2-yl)tetrazolato)-tetrakis(\m~2~-5-(pyra
zin-2-yl)tetrazolato)-(\m~2~-sulfato)-diaqua-tetra-cobalt). 
;
_chemical_formula_sum               'Co0 Sc0'
_citation_journal_abbrev            POLYHEDRON
_citation_year                      2013
_citation_journal_volume            58
_citation_page_first                18
_citation_special_details
;
File: search24.cif. 
CENTAT: Co1 Co2
SIMPLIG: Sc=C5H3N6 Ti=H2O V=O4
S| 
;
loop_
_publ_author_name
'Kari DARLING'
'Ouellette W.'
'Prosvirin A.'
'Walter S.'
'Dunbar K.R.'
'Zubieta J.'
_cell_length_a                      12.5253
_cell_length_b                      11.4852
_cell_length_c                      29.628
_cell_angle_alpha                   90
_cell_angle_beta                    100.792
_cell_angle_gamma                   90
_cell_volume                        4186.77
_cell_formula_units_Z               8
_symmetry_space_group_name_H-M      'C 2/c'
_symmetry_Int_Tables_number         15
_refine_ls_R_factor_all             0
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y,1/2-z
3 -x,-y,-z
4 x,-y,1/2+z
5 1/2+x,1/2+y,z
6 1/2-x,1/2+y,1/2-z
7 1/2-x,1/2-y,-z
8 1/2+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
Sc1 Sc 8 0.32545 0.39318 0.06844 1.0000
Co1 Co 8 0.12046 0.24114 0.17698 1.0000
Co2 Co 8 0.03275 0.99250 0.07224 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
Sc1 Co2 5.0024 1 0 0 0 7 0 1 0 v 8
Sc1 Co1 4.8036 1 0 0 0 1 0 0 0 v 8
Sc1 Co2 2.8188 1 0 0 0 5 0 -1 0 v 8
Co1 Co1 5.7201 1 0 0 0 2 0 0 0 v 4
Co1 Co2 4.2088 1 0 0 0 1 0 -1 0 v 8
#End of data_0-TOPOS_CIHQIV_sqc3051