data_0-TOPOS_GEWCIW_sqc687
_database_code_CSD                  GEWCIW
_audit_creation_date                12/23/2020
_audit_creation_method              ToposPro
_chemical_formula_structural        sqc687
_chemical_name_systematic
;
catena-(tris(\m~2~-4,4'-bipyridine)-octakis(\m~2~-cyano)-dinitrilo-di
-cadmium-di-manganese acetonirile solvate monohydrate). 
;
_chemical_formula_sum               'Cd0 Mn0'
_citation_journal_abbrev            POLYHEDRON
_citation_year                      2013
_citation_journal_volume            52
_citation_page_first                591
_citation_special_details
;
Experiment details: C2,C3 disordered by symmetry over two sites with 
occupancy 0.5000; C5,C6disordered by symmetry over two sites with occ
upancy 0.5000; C8,C9,N5disordered by symmetry over two sites with occ
upancy 0.5000. Coordinates forthe water molecule are not deposited.. 
File: search24.cif. 
CENTAT: Mn1 Cd1
SIMPLIG: Sc=CN Ti=C18N2 V=C4N2
| 
;
loop_
_publ_author_name
'Ohtani R.'
'Kitagawa S.'
'Ohba M.'
_cell_length_a                      10.879
_cell_length_b                      10.879
_cell_length_c                      23.424
_cell_angle_alpha                   90
_cell_angle_beta                    90
_cell_angle_gamma                   90
_cell_volume                        2772.292
_cell_formula_units_Z               4
_symmetry_space_group_name_H-M      'I 4/m m m'
_symmetry_Int_Tables_number         139
_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 x,-y,-z
4 -x,y,-z
5 -y,-x,-z
6 y,x,-z
7 y,-x,z
8 -y,x,z
9 -x,-y,-z
10 x,y,-z
11 -x,y,z
12 x,-y,z
13 y,x,z
14 -y,-x,z
15 -y,x,-z
16 y,-x,-z
17 1/2+x,1/2+y,1/2+z
18 1/2-x,1/2-y,1/2+z
19 1/2+x,1/2-y,1/2-z
20 1/2-x,1/2+y,1/2-z
21 1/2-y,1/2-x,1/2-z
22 1/2+y,1/2+x,1/2-z
23 1/2+y,1/2-x,1/2+z
24 1/2-y,1/2+x,1/2+z
25 1/2-x,1/2-y,1/2-z
26 1/2+x,1/2+y,1/2-z
27 1/2-x,1/2+y,1/2+z
28 1/2+x,1/2-y,1/2+z
29 1/2+y,1/2+x,1/2+z
30 1/2-y,1/2-x,1/2+z
31 1/2-y,1/2+x,1/2-z
32 1/2+y,1/2-x,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
Mn1 Mn 4 0.50000 0.50000 0.25460 1.0000
Cd1 Cd 4 0.00000 0.50000 0.25000 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
Mn1 Mn1 11.9275 1 0 0 0 3 0 1 0 v 2
Mn1 Cd1 5.4406 1 0 0 0 1 1 0 0 v 16
Cd1 Cd1 11.7120 1 0 0 0 3 0 1 0 v 4
#End of data_0-TOPOS_GEWCIW_sqc687