data_0-TOPOS_BIQHEQ_sqc32
_database_code_CSD                  BIQHEQ
_audit_creation_date                12/23/2020
_audit_creation_method              ToposPro
_chemical_formula_structural        sqc32
_chemical_name_systematic
;
catena-[tris(\m~2~-4,4'-bipyridine)-octakis(\m~2~-cyano)-diaqua-tetra
cyano-di-iron-tri-zinc bis(4,4'-bipyridine) trihydrate]. 
;
_chemical_formula_sum               'Mn0 Ti0'
_citation_journal_abbrev            INORG.CHEM.
_citation_year                      2013
_citation_journal_volume            52
_citation_page_first                11385
_citation_special_details
;
File: search24.cif. 
CENTAT: none
SIMPLIG: Sc=C5H4N Ti=H4O2Zn V=C10
H8N2 Cr=H2O Mn=C8N8Fe2Zn2| 
;
loop_
_publ_author_name
'Hazra A.'
'Bonakala S.'
'Reddy S.K.'
'Balasubramanian S.'
'Maji T.K.'
_cell_length_a                      15.8354
_cell_length_b                      17.5204
_cell_length_c                      11.4998
_cell_angle_alpha                   90
_cell_angle_beta                    90
_cell_angle_gamma                   90
_cell_volume                        3190.533
_cell_formula_units_Z               2
_symmetry_space_group_name_H-M      'P b a m'
_symmetry_Int_Tables_number         55
_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
3 1/2+x,1/2-y,-z
4 1/2-x,1/2+y,-z
5 -x,-y,-z
6 x,y,-z
7 1/2-x,1/2+y,z
8 1/2+x,1/2-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
Ti1 Ti 2 0.50000 0.50000 0.00000 1.0000
Mn1 Mn 2 0.00000 0.50000 0.00000 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
Ti1 Mn1 7.9177 1 0 0 0 1 1 0 0 v 4
Ti1 Ti1 11.4998 1 0 0 0 1 0 0 1 v 2
Mn1 Mn1 11.8081 1 0 0 0 3 0 1 0 v 4
Mn1 Mn1 11.4998 1 0 0 0 1 0 0 1 v 2
#End of data_0-TOPOS_BIQHEQ_sqc32