data_0-TOPOS_HIKSIF_ftw;sqc867
_database_code_CSD                  HIKSIF
_audit_creation_date                12/23/2020
_audit_creation_method              ToposPro
_chemical_formula_structural        ftw;sqc867
_chemical_name_systematic
;
catena-(tris(\m~9~-5,10,15,20-tetrakis(4-Carboxylatophenyl)porphyrina
to)-hexakis(\m~4~-oxo)-tri-copper-octa-zirconium unknown solvate). 
;
_chemical_formula_sum               'V0 Sc0'
_citation_journal_abbrev            INORG.CHEM.
_citation_year                      2013
_citation_journal_volume            52
_citation_page_first                12661
_citation_special_details
;
Experiment details: The SQUEEZE/PLATON program has been used to model
 some disorder.. File: search24.cif. 
CENTAT: none
SIMPLIG: Sc=C20H
8N4Cu Ti=C6H4 V=C12O30Zr8| 
;
loop_
_publ_author_name
'Dawei FENG'
'Hai-Long JIANG'
'Ying-Pin CHEN'
'Zhi-Yuan GU'
'Zhangwen WEI'
'Hong-Cai ZHOU'
_cell_length_a                      19.51
_cell_length_b                      19.51
_cell_length_c                      19.51
_cell_angle_alpha                   90
_cell_angle_beta                    90
_cell_angle_gamma                   90
_cell_volume                        7426.289
_cell_formula_units_Z               1
_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 3 0.50000 0.00000 0.50000 1.0000
V1 V 1 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
Sc1 V1 13.7956 1 0 0 0 1 1 0 0 v 12
#End of data_0-TOPOS_HIKSIF_ftw;sqc867