data_0-TOPOS_GELVEZ02_pth
_database_code_CSD                  GELVEZ02
_audit_creation_date                12/23/2020
_audit_creation_method              ToposPro
_chemical_formula_structural        pth
_chemical_name_systematic
;
catena-[(\m~4~-3,5-Dihydroxy-4-oxybenzoato)-manganese(ii) dihydrate].
 
;
_chemical_formula_sum               'Sc0 Mn0'
_citation_journal_abbrev            'DALTON TRANS.'
_citation_year                      2011
_citation_journal_volume            40
_citation_page_first                6401
_citation_special_details
;
Experiment details: Absolute configuration. File: search24.cif. 
CEN
TAT: Mn1
SIMPLIG: Sc=C7H4O5 Ti=H2O| 
;
loop_
_publ_author_name
'Saines P.J.'
'Yeung H.H.-M.'
'Hester J.R.'
'Lennie A.R.'
'Cheetham A.K.'
_cell_length_a                      9.0553
_cell_length_b                      9.0553
_cell_length_c                      10.8872
_cell_angle_alpha                   90
_cell_angle_beta                    90
_cell_angle_gamma                   120
_cell_volume                        773.13
_cell_formula_units_Z               3
_symmetry_space_group_name_H-M      'P 32 2 1'
_symmetry_Int_Tables_number         154
_refine_ls_R_factor_all             0
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -y,x-y,2/3+z
3 -x+y,-x,1/3+z
4 x-y,-y,1/3-z
5 -x,-x+y,2/3-z
6 y,x,-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 3 0.97000 0.97000 0.50000 1.0000
Sc1 Sc 3 0.54065 0.00000 0.66667 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 Sc1 4.4202 1 0 0 0 1 0 1 0 v 6
Mn1 Sc1 5.3539 1 0 0 0 2 1 1 -1 v 6
#End of data_0-TOPOS_GELVEZ02_pth