data_0-TOPOS_XOHSUJ_sqc495
_database_code_CSD                  XOHSUJ
_audit_creation_date                12/23/2020
_audit_creation_method              ToposPro
_chemical_formula_structural        sqc495
_chemical_name_systematic
;
catena-((\m~7~-Benzene-1,2,4-tricarboxylato)-(\m~3~-hydroxo)-diaqua-d
i-manganese(ii) dihydrate). 
;
_chemical_formula_sum               'Sc0 Ti0 C0'
_citation_journal_abbrev            INORG.CHEM.
_citation_year                      2008
_citation_journal_volume            47
_citation_page_first                8451
_citation_special_details
;
File: search24.cif. 
CENTAT: none
SIMPLIG: Sc=C4H10O16Mn4 Ti=C6H3| 
;
loop_
_publ_author_name
'Mahata P.'
'Prabu M.'
'Natarajan S.'
_cell_length_a                      6.6108
_cell_length_b                      9.2901
_cell_length_c                      11.229
_cell_angle_alpha                   111.538
_cell_angle_beta                    92.512
_cell_angle_gamma                   95.01
_cell_volume                        636.8776
_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
C1 C 2 0.25590 0.65310 0.88680 1.0000
Ti1 Ti 2 0.21210 0.45271 0.61578 1.0000
Sc1 Sc 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
C1 Ti1 2.9120 1 0 0 0 1 0 0 0 v 2
C1 Sc1 3.6051 1 0 0 0 1 0 1 1 v 2
C1 Sc1 5.4658 1 0 0 0 1 1 1 1 v 2
Ti1 Sc1 7.1478 1 0 0 0 1 0 0 1 v 2
Ti1 Sc1 6.6508 1 0 0 0 1 0 0 0 v 2
#End of data_0-TOPOS_XOHSUJ_sqc495