data_0-TOPOS_LELXUW_sqc62
_database_code_CSD                  LELXUW
_audit_creation_date                9/7/2021
_audit_creation_method              ToposPro
_chemical_formula_structural        sqc62
_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               'Sc0 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: none
SIMPLIG: Sc=H4O2Ni Ti=C34H14O14Ni V=C5H4N| 
;
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
Sc2 Sc 2 0.50000 0.79942 0.25000 1.0000
Ti1 Ti 2 0.00000 0.54805 0.25000 1.0000
Sc1 Sc 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
Sc2 Sc2 11.3120 1 0 0 0 1 0 1 0 v 2
Sc2 Ti1 6.3046 1 0 0 0 1 1 0 0 v 4
Ti1 Ti1 11.3120 1 0 0 0 1 0 -1 0 v 2
Ti1 Sc1 7.6751 1 0 0 0 1 0 1 0 v 4
Sc1 Sc1 11.2540 1 0 0 0 1 1 0 0 v 2
#End of data_0-TOPOS_LELXUW_sqc62