data_0-TOPOS_LELXUW_sqc306
_database_code_CSD                  LELXUW
_audit_creation_date                12/23/2020
_audit_creation_method              ToposPro
_chemical_formula_structural        sqc306
_chemical_name_systematic
;
catena-(bis(\m~3~-benzophenone-3,3',4,4'-tetracarboxylato)-tris(\m~2~
-4,4'-bipyridine)-tetra-aqua-tri-nickel dihydrate). 
;
_chemical_formula_sum               'Ni0 Ti0'
_citation_journal_abbrev            Chem.-Eur.J.
_citation_year                      2006
_citation_journal_volume            12
_citation_page_first                6528
_citation_special_details
;
Experiment details: Isostructural with the Fe analogue. File: search2
4.cif. 
CENTAT: Ni1 Ni2 Ni3
SIMPLIG: Sc=H2O Ti=C17H7O9 V=C10H8N2| 
;
loop_
_publ_author_name
'Dong-Rong XIAO'
'En-Bo WANG'
'Hai-Yan AN'
'Yang-Guang LI'
'Zhong-Min SU'
'Chun-Yan SUN'
_cell_length_a                      11.254
_cell_length_b                      11.312
_cell_length_c                      22.898
_cell_angle_alpha                   90
_cell_angle_beta                    93.29
_cell_angle_gamma                   90
_cell_volume                        2910.231
_cell_formula_units_Z               2
_symmetry_space_group_name_H-M      'P 2/c'
_symmetry_Int_Tables_number         13
_refine_ls_R_factor_all             0
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y,1/2-z
3 -x,-y,-z
4 x,-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
Ti1 Ti 4 0.64320 0.55060 0.39403 1.0000
Ni2 Ni 2 0.50000 0.79816 0.25000 1.0000
Ni3 Ni 2 0.00000 0.83747 0.25000 1.0000
Ni1 Ni 2 0.00000 0.00000 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
Ti1 Ni2 4.5504 1 0 0 0 1 0 0 0 v 4
Ti1 Ni1 6.8363 1 0 0 0 1 1 1 0 v 4
Ti1 Ni3 6.2491 1 0 0 0 1 1 0 0 v 4
Ni2 Ni2 11.3120 1 0 0 0 1 0 1 0 v 2
Ni3 Ni3 11.3120 1 0 0 0 1 0 -1 0 v 2
Ni1 Ni1 11.2540 1 0 0 0 1 1 0 0 v 2
#End of data_0-TOPOS_LELXUW_sqc306