data_0-TOPOS_VIXPUP01_fof;sqc1575
_database_code_CSD                  VIXPUP01
_audit_creation_date                9/7/2021
_audit_creation_method              ToposPro
_chemical_formula_structural        fof;sqc1575
_chemical_name_systematic
;
catena-[hexakis(\m~8~-5,5'-((1,2-dioxoethane-1,2-diyl)di-imino)di-iso
phthalato)-dodecakis(aqua)-dodeca-copper unknown solvate]. 
;
_chemical_formula_sum               'Ti0 V0'
_citation_journal_abbrev            Chem.-Eur.J.
_citation_year                      2014
_citation_special_details
;
Experiment details: twin. Experiment details: Disordered solvent mole
cules were not modelled and the disordered density wastaken into acco
unt using the SQUEEZE/PLATON procedure.. File: search24.cif. 
CENTAT
: none
SIMPLIG: Sc=HN Ti=C6H3 V=C4H4O10Cu2 Cr=CO| 
;
loop_
_publ_author_name
'Alsmail N.H.'
'Suyetin M.'
'Yong YAN'
'Cabot R.'
'Krap C.P.'
'Jian LU'
'Easun T.L.'
'Bichoutskaia E.'
'Lewis W.'
'Blake A.J.'
'Schroder M.'
_cell_length_a                      27.9161
_cell_length_b                      18.6627
_cell_length_c                      32.3643
_cell_angle_alpha                   90
_cell_angle_beta                    112.655
_cell_angle_gamma                   90
_cell_volume                        15560.45
_cell_formula_units_Z               12
_symmetry_space_group_name_H-M      'P 21/c'
_symmetry_Int_Tables_number         14
_refine_ls_R_factor_all             0
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 x,1/2-y,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
Ti4 Ti 4 0.84038 0.32632 0.14842 1.0000
V3 V 4 0.74639 0.27363 0.97129 1.0000
Ti2 Ti 4 0.66767 0.20081 0.79695 1.0000
Ti6 Ti 4 0.34431 0.53077 0.50429 1.0000
Ti1 Ti 4 0.33901 0.33277 0.68411 1.0000
V1 V 4 0.25224 0.27917 0.50755 1.0000
V2 V 4 0.24479 0.49543 0.76756 1.0000
Ti5 Ti 4 0.16627 0.03053 0.52842 1.0000
Ti3 Ti 4 0.16031 0.21394 0.33243 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
Ti4 Ti3 8.8688 1 0 0 0 1 1 0 0 v 4
Ti4 V3 5.3970 1 0 0 0 1 0 0 -1 v 4
Ti4 V2 5.3938 1 0 0 0 3 1 1 1 v 4
V3 Ti2 5.3813 1 0 0 0 1 0 0 0 v 4
V3 Ti5 5.3771 1 0 0 0 2 1 0 1 v 4
V3 Ti6 5.3964 1 0 0 0 2 1 -1 1 v 4
Ti2 V2 5.3810 1 0 0 0 2 1 -1 1 v 4
Ti2 Ti1 8.8187 1 0 0 0 1 0 0 0 v 4
Ti6 V1 5.3735 1 0 0 0 1 0 0 0 v 4
Ti6 Ti6 8.8776 1 0 0 0 3 1 1 1 v 2
Ti1 V1 5.3720 1 0 0 0 1 0 0 0 v 4
Ti1 V2 5.3760 1 0 0 0 1 0 0 0 v 4
V1 Ti5 5.3848 1 0 0 0 1 0 0 0 v 4
V1 Ti3 5.3837 1 0 0 0 1 0 0 0 v 4
V2 Ti3 5.3900 1 0 0 0 4 0 0 0 v 4
Ti5 Ti5 8.8153 1 0 0 0 3 0 0 1 v 2
#End of data_0-TOPOS_VIXPUP01_fof;sqc1575