data_0-TOPOS_FOHRUR_sqc163
_database_code_CSD                  FOHRUR
_audit_creation_date                9/7/2021
_audit_creation_method              ToposPro
_chemical_formula_structural        sqc163
_chemical_name_systematic
;
catena-[bis(\m~3~-Biphenyl-3,3',5-tricarboxylato)-bis(\m~2~-1,1'-(1,4
-phenylene)bis(1H-imidazole))-hexa-aqua-tri-manganese dihydrate]. 
;
_chemical_formula_sum               'Mn0 Sc0'
_citation_journal_abbrev            'DALTON TRANS.'
_citation_year                      2014
_citation_journal_volume            43
_citation_page_first                10947
_citation_special_details
;
File: search24.cif. 
CENTAT: Mn1 Mn2
SIMPLIG: Sc=C15H7O6 Ti=C12H10N
4 V=H2O| 
;
loop_
_publ_author_name
'Yuan-Pu LI'
'Ying CHAI'
'Guo-Ping YANG'
'Hui-Hui MIAO'
'Lin CUI'
'Yao-Yu WANG'
'Qi-Zhen SHI'
_cell_length_a                      10.125
_cell_length_b                      10.7664
_cell_length_c                      13.2928
_cell_angle_alpha                   86.521
_cell_angle_beta                    73.151
_cell_angle_gamma                   85.317
_cell_volume                        1381.17
_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
Mn1 Mn 2 0.86159 0.59120 0.30786 1.0000
Sc1 Sc 2 0.30077 0.93790 0.24417 1.0000
Mn2 Mn 1 0.00000 0.00000 0.00000 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
Mn1 Mn1 13.8054 1 0 0 0 2 2 0 1 v 1
Mn1 Sc1 6.7702 1 0 0 0 1 0 0 0 v 2
Mn1 Sc1 5.8794 1 0 0 0 1 1 0 0 v 2
Sc1 Mn2 5.0388 1 0 0 0 1 0 1 0 v 2
Mn2 Mn2 14.1644 1 0 0 0 1 1 -1 0 v 1
#End of data_0-TOPOS_FOHRUR_sqc163