data_0-TOPOS_UTEWUM_she;sqc5432
_database_code_CSD                  UTEWUM
_audit_creation_date                9/7/2021
_audit_creation_method              ToposPro
_chemical_formula_structural        she;sqc5432
_chemical_name_systematic
;
catena-(tetrakis(\m~6~-1,3,5-tris(pyrazol-2-yl)benzene)-hexa-copper m
ethanolsolvate icosahydrate). 
;
_chemical_formula_sum               'Cu0 Sc0'
_citation_journal_abbrev            'Chemical Science'
_citation_year                      2011
_citation_journal_volume            2
_citation_page_first                1311
_citation_special_details
;
Experiment details: powder data. Experiment details: C2 has occupancy
 0.5. Coordinates for the solvent are not included.. File: search24.c
if. 
CENTAT: Cu1
SIMPLIG: Sc=C15H9N6| 
;
loop_
_publ_author_name
'Colombo V.'
'Galli S.'
'Hye JIN CHOI'
'Ggoch DDEUL HAN'
'Maspero A.'
'Palmisano G.'
'Masciocchi N.'
'Long J.R.'
_cell_length_a                      18.80701
_cell_length_b                      18.80701
_cell_length_c                      18.80701
_cell_angle_alpha                   90
_cell_angle_beta                    90
_cell_angle_gamma                   90
_cell_volume                        6652.108
_cell_formula_units_Z               4
_symmetry_space_group_name_H-M      'P m -3 m'
_symmetry_Int_Tables_number         221
_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 -y,-x,-z
14 y,x,-z
15 y,-x,z
16 -y,x,z
17 -x,-z,-y
18 -z,-y,-x
19 x,z,-y
20 -z,y,x
21 x,-z,y
22 z,y,-x
23 -x,z,y
24 z,-y,x
25 -x,-y,-z
26 x,y,-z
27 -x,y,z
28 x,-y,z
29 -z,-x,-y
30 -y,-z,-x
31 z,x,-y
32 y,-z,x
33 -z,x,y
34 y,z,-x
35 z,-x,y
36 -y,z,x
37 y,x,z
38 -y,-x,z
39 -y,x,-z
40 y,-x,-z
41 x,z,y
42 z,y,x
43 -x,-z,y
44 z,-y,-x
45 -x,z,-y
46 -z,-y,x
47 x,-z,-y
48 -z,y,-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
Sc1 Sc 8 0.29227 0.29227 0.29227 1.0000
Cu1 Cu 12 0.00000 0.38671 0.50000 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 Cu1 6.9736 1 0 0 0 5 0 0 0 v 48
#End of data_0-TOPOS_UTEWUM_she;sqc5432