data_0-TOPOS_YOFFEG_sqc130
_database_code_CSD                  YOFFEG
_audit_creation_date                12/23/2020
_audit_creation_method              ToposPro
_chemical_formula_structural        sqc130
_chemical_name_systematic
;
catena-[bis(\m~4~-benzene-1,3,5-tricarboxylato)-tris(\m~2~-1,1'-butan
e-1,4-diylbis(1H-imidazole))-tetraaqua-tri-manganese]. 
;
_chemical_formula_sum               'Sc0 Cr0 Fe0'
_citation_journal_abbrev            POLYHEDRON
_citation_year                      2014
_citation_journal_volume            73
_citation_page_first                133
_citation_special_details
;
File: search24.cif. 
CENTAT: none
SIMPLIG: Sc=C6H3 Ti=C3H3N2 V=CH2 
Cr=H4O2Mn Fe=C2H4O6Mn2 Co=CO| 
;
loop_
_publ_author_name
'Yan QI'
'Yue WANG'
_cell_length_a                      10.312
_cell_length_b                      11.373
_cell_length_c                      11.579
_cell_angle_alpha                   88.94
_cell_angle_beta                    84.9
_cell_angle_gamma                   77.45
_cell_volume                        1320.272
_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
Fe1 Fe 1 0.50000 0.50000 0.00000 1.0000
Cr1 Cr 1 0.50000 0.00000 0.50000 1.0000
Sc1 Sc 2 0.15980 0.71706 0.76571 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
Fe1 Fe1 13.5910 1 0 0 0 1 -1 1 0 v 1
Fe1 Sc1 7.9697 1 0 0 0 1 1 0 -1 v 2
Fe1 Sc1 4.8416 1 0 0 0 1 0 0 -1 v 2
Cr1 Sc1 5.8947 1 0 0 0 1 0 -1 0 v 2
Cr1 Cr1 13.5910 1 0 0 0 1 -1 1 0 v 1
#End of data_0-TOPOS_YOFFEG_sqc130