data_0-TOPOS_XOHQER_bcu-x;sqc38
_database_code_CSD                  XOHQER
_audit_creation_date                9/7/2021
_audit_creation_method              ToposPro
_chemical_formula_structural        bcu-x;sqc38
_chemical_name_systematic
;
catena-(tetrakis(\m~4~-Iodo)-dodecakis(\m~4~-pyridine-4-thiolato-N,S,
S,S)-tris(\m~2~-hydrosulfido)-nonadeca-copper(i)). 
;
_chemical_formula_sum               Ti0
_citation_journal_abbrev            INORG.CHEM.
_citation_year                      2008
_citation_journal_volume            47
_citation_page_first                8197
_citation_special_details
;
File: search24.cif. 
CENTAT: none
SIMPLIG: Sc=C5H4N Ti=S12Cu19I4| 
;
loop_
_publ_author_name
'Zheng-Ming HAO'
'Rui-Qin FANG'
'Hai-Shun WU'
'Xian-Ming ZHANG'
_cell_length_a                      15.9737
_cell_length_b                      15.9737
_cell_length_c                      15.9737
_cell_angle_alpha                   90
_cell_angle_beta                    90
_cell_angle_gamma                   90
_cell_volume                        4075.834
_cell_formula_units_Z               2
_symmetry_space_group_name_H-M      'I 2 3'
_symmetry_Int_Tables_number         197
_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 z,x,y
6 y,z,x
7 -z,-x,y
8 -y,z,-x
9 z,-x,-y
10 -y,-z,x
11 -z,x,-y
12 y,-z,-x
13 1/2+x,1/2+y,1/2+z
14 1/2-x,1/2-y,1/2+z
15 1/2+x,1/2-y,1/2-z
16 1/2-x,1/2+y,1/2-z
17 1/2+z,1/2+x,1/2+y
18 1/2+y,1/2+z,1/2+x
19 1/2-z,1/2-x,1/2+y
20 1/2-y,1/2+z,1/2-x
21 1/2+z,1/2-x,1/2-y
22 1/2-y,1/2-z,1/2+x
23 1/2-z,1/2+x,1/2-y
24 1/2+y,1/2-z,1/2-x
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 0.00000 0.00000 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 Ti1 15.9737 1 0 0 0 1 0 0 -1 v 6
Ti1 Ti1 13.8336 1 0 0 0 13 0 -1 -1 v 8
#End of data_0-TOPOS_XOHQER_bcu-x;sqc38