data_0-TOPOS_ADODEE_sqc513
_database_code_CSD                  ADODEE
_audit_creation_date                12/23/2020
_audit_creation_method              ToposPro
_chemical_formula_structural        sqc513
_chemical_name_systematic
;
catena-((\m~6~-triptcene-1,4,5,8-tetracarboxylato)-aqua-(N,N-dimethyl
formamide)-di-cobalt(ii)). 
;
_chemical_formula_sum               'Sc0 Co0'
_citation_journal_abbrev            CHEM.COMMUN.
_citation_year                      2012
_citation_journal_volume            48
_citation_page_first                11127
_citation_special_details
;
Experiment details: C10,C11,C12,C13,C14,C15,C16,C3A,C3B,C4A,C4B,C6A,C
6B, C7A,C7B,C9 disordered bysymmetry over two sites with occupancy 0.
50; C17,O5,O6 disordered by symmetryover two sites with occupancy 0.5
0; C18,C19,N1 disordered by symmetry overtwo sites with occupancy 0.5
0.. File: search24.cif. 
CENTAT: Co1 Co2
SIMPLIG: Sc=C40H20O8 Ti=C3
H9NO2| 
;
loop_
_publ_author_name
'Barman S.'
'Garg J.A.'
'Blacque O.'
'Venkatesan K.'
'Berke H.'
_cell_length_a                      17.1691
_cell_length_b                      11.0334
_cell_length_c                      16.3274
_cell_angle_alpha                   90
_cell_angle_beta                    98.302
_cell_angle_gamma                   90
_cell_volume                        3060.545
_cell_formula_units_Z               4
_symmetry_space_group_name_H-M      'C 2/c'
_symmetry_Int_Tables_number         15
_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 -x,-y,-z
4 x,-y,1/2+z
5 1/2+x,1/2+y,z
6 1/2-x,1/2+y,1/2-z
7 1/2-x,1/2-y,-z
8 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
Co1 Co 4 0.50000 0.09042 0.75000 1.0000
Sc1 Sc 4 0.25000 0.25000 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
Co1 Sc1 6.5761 1 0 0 0 1 0 0 1 v 8
Sc1 Sc1 10.2043 1 0 0 0 3 1 0 0 v 4
Sc1 Co1 6.6433 1 0 0 0 5 -1 0 -1 v 8
#End of data_0-TOPOS_ADODEE_sqc513