data_0-TOPOS_MODWOT_tfi;sqc515
_database_code_CSD                  MODWOT
_audit_creation_date                12/23/2020
_audit_creation_method              ToposPro
_chemical_formula_structural        tfi;sqc515
_chemical_name_systematic
;
catena-[(\m~4~-1,1':4',1''-terphenyl-2,2'',5,5''-tetracarboxylato)-bi
s(\m~2~-1,1'-(1,3-phenylenebis(methylene))bis(1H-imidazole))-diaqua-d
i-manganese]. 
;
_chemical_formula_sum               'Sc0 Mn0'
_citation_journal_abbrev            'DALTON TRANS.'
_citation_year                      2014
_citation_journal_volume            43
_citation_page_first                6701
_citation_special_details
;
File: search24.cif. 
CENTAT: Mn1
SIMPLIG: Sc=C22H10O8 Ti=C14H14N4 V
=H2O| 
;
loop_
_publ_author_name
'Liming FAN'
'Xiutang ZHANG'
'Wei ZHANG'
'Yuanshuai DING'
'Weiliu FAN'
'Liming SUN'
'Yue PANG'
'Xian ZHAO'
_cell_length_a                      16.3353
_cell_length_b                      16.0464
_cell_length_c                      18.4433
_cell_angle_alpha                   90
_cell_angle_beta                    101.679
_cell_angle_gamma                   90
_cell_volume                        4734.322
_cell_formula_units_Z               4
_symmetry_space_group_name_H-M      'C 2/c'
_symmetry_Int_Tables_number         15
_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
5 1/2+x,1/2+y,z
6 1/2-x,1/2+y,1/2-z
7 1/2-x,1/2-y,-z
8 1/2+x,1/2-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
Mn1 Mn 8 0.62896 0.30673 0.91297 1.0000
Sc1 Sc 4 0.00000 0.08259 0.75000 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 13.5277 1 0 0 0 7 0 0 2 v 4
Mn1 Sc1 8.1292 1 0 0 0 1 1 0 0 v 8
Sc1 Mn1 5.5229 1 0 0 0 6 0 -1 1 v 8
#End of data_0-TOPOS_MODWOT_tfi;sqc515