data_0-TOPOS_QOWRAV02_pto;sqc5591
_database_code_CSD                  QOWRAV02
_audit_creation_date                9/7/2021
_audit_creation_method              ToposPro
_chemical_formula_structural        pto;sqc5591
_chemical_name_systematic
;
catena-[tetrakis(\m~6~-1,3,5-tris(4-Carboxylatophenyl)benzene)-hexa-a
qua-hexa-copper]. 
;
_chemical_formula_sum               'Ti0 V0'
_citation_journal_abbrev            Angew.Chem.,Int.Ed.
_citation_year                      2014
_citation_journal_volume            53
_citation_page_first                5175
_citation_special_details
;
Experiment details: Crystals were desolvated overnight under vacuum a
t room temperature prior todata collectionWe calculate 63% void space
 in the structure. Experiment details: The terminal aqua ligands are 
modelled with partial occupancies. The sumformula is (C108 H66 Cu6 O2
7)n.. File: search24.cif. 
CENTAT: none
SIMPLIG: Sc=C6H4 Ti=C6H3 V=
C4O10Cu2| 
;
loop_
_publ_author_name
'Yue WU'
'Peterson V.K.'
'Luks E.'
'Darwish T.A.'
'Kepert C.J.'
_cell_length_a                      26.991
_cell_length_b                      26.991
_cell_length_c                      26.991
_cell_angle_alpha                   90
_cell_angle_beta                    90
_cell_angle_gamma                   90
_cell_volume                        19663.32
_cell_formula_units_Z               4
_symmetry_space_group_name_H-M      'I m -3'
_symmetry_Int_Tables_number         204
_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 -x,-y,-z
14 x,y,-z
15 -x,y,z
16 x,-y,z
17 -z,-x,-y
18 -y,-z,-x
19 z,x,-y
20 y,-z,x
21 -z,x,y
22 y,z,-x
23 z,-x,y
24 -y,z,x
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+z,1/2+x,1/2+y
30 1/2+y,1/2+z,1/2+x
31 1/2-z,1/2-x,1/2+y
32 1/2-y,1/2+z,1/2-x
33 1/2+z,1/2-x,1/2-y
34 1/2-y,1/2-z,1/2+x
35 1/2-z,1/2+x,1/2-y
36 1/2+y,1/2-z,1/2-x
37 1/2-x,1/2-y,1/2-z
38 1/2+x,1/2+y,1/2-z
39 1/2-x,1/2+y,1/2+z
40 1/2+x,1/2-y,1/2+z
41 1/2-z,1/2-x,1/2-y
42 1/2-y,1/2-z,1/2-x
43 1/2+z,1/2+x,1/2-y
44 1/2+y,1/2-z,1/2+x
45 1/2-z,1/2+x,1/2+y
46 1/2+y,1/2+z,1/2-x
47 1/2+z,1/2-x,1/2+y
48 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
V1 V 12 0.50000 0.00000 0.19103 1.0000
Ti1 Ti 16 0.20985 0.20985 0.20985 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 V1 9.6784 1 0 0 0 6 0 0 0 v 48
#End of data_0-TOPOS_QOWRAV02_pto;sqc5591