data_0-TOPOS_YIBRAE_sqc294
_database_code_CSD                  YIBRAE
_audit_creation_date                9/7/2021
_audit_creation_method              ToposPro
_chemical_formula_structural        sqc294
_chemical_name_systematic
;
catena-[bis(\m~3~-4'-((bis(carboxylatomethyl)amino)methyl)biphenyl-2-
carboxylato)-tris(\m~2~-4-bis(imidazole-1-ylmethyl)-benzene)-diaqua-t
ri-nickel tetrahydrate]. 
;
_chemical_formula_sum               'Sc0 Ni0'
_citation_journal_abbrev            CRYSTENGCOMM
_citation_year                      2013
_citation_journal_volume            15
_citation_page_first                5641
_citation_special_details
;
File: search24.cif. 
CENTAT: Ni1 Ni2
SIMPLIG: Sc=C18H14NO6 Ti=C14H1
4N4 V=H2O Cr=O2| 
;
loop_
_publ_author_name
'Rong-Min HAN'
'Jian-Fang MA'
'Ying-Ying LIU'
'Jin YANG'
_cell_length_a                      9.653
_cell_length_b                      13.823
_cell_length_c                      15.233
_cell_angle_alpha                   81.369
_cell_angle_beta                    78.69
_cell_angle_gamma                   75.595
_cell_volume                        1919.45
_cell_formula_units_Z               1
_symmetry_space_group_name_H-M      'P -1'
_symmetry_Int_Tables_number         2
_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
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
Ni1 Ni 2 0.60755 0.75277 0.67817 1.0000
Ni2 Ni 1 0.50000 0.50000 0.00000 1.0000
Sc1 Sc 2 0.13064 0.49600 0.66006 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
Ni1 Sc1 5.3852 1 0 0 0 1 1 0 0 v 2
Ni1 Sc1 6.3753 1 0 0 0 2 1 1 1 v 2
Ni1 Ni2 11.8180 1 0 0 0 1 0 1 1 v 2
Ni2 Sc1 7.1715 1 0 0 0 1 1 0 -1 v 2
Ni2 Ni2 14.7603 1 0 0 0 1 -1 1 0 v 1
#End of data_0-TOPOS_YIBRAE_sqc294