data_0-TOPOS_XULDEP_tfk;sqc519
_database_code_CSD                  XULDEP
_audit_creation_date                12/23/2020
_audit_creation_method              ToposPro
_chemical_formula_structural        tfk;sqc519
_chemical_name_systematic
;
catena-[(\m-5,5'-(pentane-1,5-diylbis(oxy))diisophthalato)-triaqua-(a
cetonitrile)-di-cobalt methanol solvate monohydrate]. 
;
_chemical_formula_sum               'ZA0 ZC0 ZB0'
_citation_journal_abbrev            INORG.CHEM.
_citation_year                      2015
_citation_journal_volume            54
_citation_page_first                1405
_citation_special_details
;
File: X.cif. 
CENTAT: none
SIMPLIG: ZA=C8H10N2O10Co2 ZB=C4H4O12Co2 
ZC=C6H3 ZD=CH2 ZE=H2O ZF=CH4O ZG=O
SIMPPAR: METH=Stand; INTRA=V; INT
ER=H| 
;
loop_
_publ_author_name
'Ran DING'
'Chao HUANG'
'Jingjing LU'
'Junning WANG'
'Chuanjun SONG'
'Jie WU'
'Hongwei HOU'
'Yaoting FAN'
_cell_length_a                      7.772
_cell_length_b                      18.629
_cell_length_c                      19.518
_cell_angle_alpha                   90
_cell_angle_beta                    104.23
_cell_angle_gamma                   90
_cell_volume                        2739.197
_cell_formula_units_Z               2
_symmetry_space_group_name_H-M      'P 21/c'
_symmetry_Int_Tables_number         14
_refine_ls_R_factor_all             0
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 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
ZB1 ZB 2 0.50000 0.50000 0.00000 1.0000
ZC2 ZC 4 0.35663 0.76214 0.59087 1.0000
ZC1 ZC 4 0.14041 0.76311 0.90791 1.0000
ZA1 ZA 2 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
ZB1 ZC1 7.5117 1 0 0 0 1 1 0 -1 v 4
ZB1 ZC2 4.9994 1 0 0 0 2 1 -1 0 v 4
ZC2 ZC1 12.5060 1 0 0 0 1 -1 0 0 v 4
ZA1 ZC2 7.5070 1 0 0 0 4 -1 0 -1 v 4
ZA1 ZC1 4.9861 1 0 0 0 3 0 1 1 v 4
#End of data_0-TOPOS_XULDEP_tfk;sqc519