data_0-TOPOS_COLPEA_etf;3/8/h3;sqc3055
_database_code_CSD                  COLPEA
_audit_creation_date                12/23/2020
_audit_creation_method              ToposPro
_chemical_formula_structural        etf;3/8/h3;sqc3055
_chemical_name_systematic
;
catena-[tris(\m-2-(4-chlorophenyl)-1H-imidazole-4,5-dicarboxylato)-tr
iaqua-tri-cobalt hexahydrate]. 
;
_chemical_formula_sum               'Co0 Ti0'
_citation_journal_abbrev            SUPRAMOL.CHEM.
_citation_year                      2014
_citation_special_details
;
File: search24.cif. 
LIGAND: H2O[M1]{6} C11H4N2O4Cl[P12] H2O[M1]{6} 
C11H4N2O4Cl[P12] HO[M1] C11H4N2O4Cl[P12] Co[M22] Co[M22] Co[M22] H2O[
0D] H2O[0D] H2O[0D] HO[0D] H2O[0D] H2O[0D]
ATOMLIG: H18#1 H19#1 O16#
1 H20#2 H21#2 O17#2 H22#3 H23#3 O18#3 H24#4 O19#4 H25#5 H26#5 O20#5 H
27#6 H28#6 O21#6 H1#7 H2#8 H3#8 H4#8 H5#8 H6#7 H7#9 H8#10 H9#10 H10#1
0 H11#10 H12#9 H13#11 H14#12 H15#12 H16#12 H17#12 C1#8 C2#8 C3#8 C4#8
 C5#8 C6#8 C7#8 C8#8 C9#8 C10#8 C11#8 C12#10 C13#10 C14#10 C15#10 C16
#10 C17#10 C18#10 C19#10 C20#10 C21#10 C22#10 C23#12 C24#12 C25#12 C2
6#12 C27#12 C28#12 C29#12 C30#12 C31#12 C32#12 C33#12 N1#8 N2#8 N3#10
 N4#10 N5#12 N6#12 O1#8 O2#8 O3#7 O4#8 O5#8 O6#10 O7#9 O8#10 O9#10 O1
0#10 O11#12 O12#11 O13#12 O14#12 O15#12 Cl1#8 Cl2#10 Cl3#12 Co1#13 Co
2#14 Co3#15
CENTAT: Co1 Co2 Co3
SIMPLIG: Sc=H2O Ti=C11H4N2O4Cl V=HO
| 
;
loop_
_publ_author_name
'Zhifang YUE'
'Feng WANG'
'Xianqiang LI'
'Zhenna CHEN'
'Yanyan ZHU'
'Gang LI'
_cell_length_a                      17.554
_cell_length_b                      28.815
_cell_length_c                      8.4209
_cell_angle_alpha                   90
_cell_angle_beta                    108.753
_cell_angle_gamma                   90
_cell_volume                        4033.328
_cell_formula_units_Z               12
_symmetry_space_group_name_H-M      'C c'
_symmetry_Int_Tables_number         9
_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 1/2+x,1/2+y,z
4 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
Co3 Co 4 0.95415 0.57246 0.76618 1.0000
Co1 Co 4 0.32240 0.21697 0.34476 1.0000
Ti2 Ti 4 0.13041 0.16765 0.73153 1.0000
Ti1 Ti 4 0.12697 0.16877 0.22937 1.0000
Ti3 Ti 4 0.12407 0.49889 0.89410 1.0000
Co2 Co 4 0.10503 0.28941 0.69993 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
Co3 Ti3 3.5336 1 0 0 0 1 1 0 0 v 4
Co3 Ti3 5.5626 1 0 0 0 2 1 1 0 v 4
Co3 Ti2 6.2320 1 0 0 0 3 0 0 0 v 4
Co1 Ti1 6.2275 1 0 0 0 4 0 0 0 v 4
Co1 Ti1 3.5353 1 0 0 0 1 0 0 0 v 4
Co1 Ti2 5.5717 1 0 0 0 1 0 0 0 v 4
Ti2 Co2 3.5359 1 0 0 0 1 0 0 0 v 4
Ti1 Co2 5.5682 1 0 0 0 1 0 0 -1 v 4
Ti3 Co2 6.2346 1 0 0 0 1 0 0 0 v 4
#End of data_0-TOPOS_COLPEA_etf;3/8/h3;sqc3055