data_0-TOPOS_RECHUE_uma;4/4/h9;sqc5582
_database_code_CSD                  RECHUE
_audit_creation_date                9/7/2021
_audit_creation_method              ToposPro
_chemical_formula_structural        uma;4/4/h9;sqc5582
_chemical_name_systematic
;
catena-((\m~4~-5-(3-carboxylatophenyl)pyridine-3-carboxylato)-diaqua-
cobalt(ii)). 
;
_chemical_formula_sum               'Co0 Ti0'
_citation_journal_abbrev            Chem.-Eur.J.
_citation_year                      2012
_citation_journal_volume            18
_citation_page_first                13954
_citation_special_details
;
File: search24.cif. 
CENTAT: Co1
SIMPLIG: Sc=H2O Ti=C13H7NO4| 
;
loop_
_publ_author_name
'Yi HAN'
'Hong XU'
'Yanyan LIU'
'Huijun LI'
'Hongwei HOU'
'Yaoting FAN'
'Batten S.R.'
_cell_length_a                      18.307
_cell_length_b                      18.307
_cell_length_c                      19.112
_cell_angle_alpha                   90
_cell_angle_beta                    90
_cell_angle_gamma                   120
_cell_volume                        5547.165
_cell_formula_units_Z               18
_symmetry_space_group_name_H-M      'R -3'
_symmetry_Int_Tables_number         148
_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,z
3 -x+y,-x,z
4 -x,-y,-z
5 y,-x+y,-z
6 x-y,x,-z
7 2/3+x,1/3+y,1/3+z
8 1/3+x,2/3+y,2/3+z
9 2/3-y,1/3+x-y,1/3+z
10 1/3-y,2/3+x-y,2/3+z
11 2/3-x+y,1/3-x,1/3+z
12 1/3-x+y,2/3-x,2/3+z
13 2/3-x,1/3-y,1/3-z
14 1/3-x,2/3-y,2/3-z
15 2/3+y,1/3-x+y,1/3-z
16 1/3+y,2/3-x+y,2/3-z
17 2/3+x-y,1/3+x,1/3-z
18 1/3+x-y,2/3+x,2/3-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
Ti1 Ti 18 0.50632 0.08056 0.42793 1.0000
Co1 Co 18 0.31742 0.87026 0.08827 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
Ti1 Co1 7.4570 1 0 0 0 1 0 -1 0 v 18
Ti1 Co1 6.3671 1 0 0 0 10 1 0 0 v 18
Ti1 Co1 5.2141 1 0 0 0 15 -1 -1 0 v 18
Ti1 Co1 4.7718 1 0 0 0 11 -1 0 0 v 18
#End of data_0-TOPOS_RECHUE_uma;4/4/h9;sqc5582