data_0-TOPOS_HESNUO01_tsi;8/3/t1;sqc106
_database_code_CSD                  HESNUO01
_audit_creation_date                12/23/2020
_audit_creation_method              ToposPro
_chemical_formula_structural        tsi;8/3/t1;sqc106
_chemical_name_systematic
;
cis-Diaqua-bis(5-carboxypyridine-2-carboxylato)-manganese(ii). 
;
_chemical_formula_sum               Sc0
_citation_journal_abbrev            J.Coord.Chem.
_citation_year                      2006
_citation_journal_volume            59
_citation_page_first                389
_citation_special_details
;
File: search24.cif. 
CENTAT: none
SIMPLIG: Sc=C14H12N2O10Mn| 
;
loop_
_publ_author_name
'Chen-Xi ZHANG'
'Yuying ZHANG'
'Yinghua YANG'
_cell_length_a                      8.607
_cell_length_b                      12.288
_cell_length_c                      15.472
_cell_angle_alpha                   90
_cell_angle_beta                    100.895
_cell_angle_gamma                   90
_cell_volume                        1606.867
_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
Sc1 Sc 4 0.00000 0.24274 0.25000 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
Sc1 Sc1 7.5013 1 0 0 0 5 0 0 0 v 8
Sc1 Sc1 9.7690 1 0 0 0 3 0 0 1 v 4
Sc1 Sc1 9.5385 1 0 0 0 7 0 0 0 v 4
#End of data_0-TOPOS_HESNUO01_tsi;8/3/t1;sqc106