data_0-TOPOS_JEBGUV_acs;6/4/h2
_database_code_CSD                  JEBGUV
_audit_creation_date                9/7/2021
_audit_creation_method              ToposPro
_chemical_formula_structural        acs;6/4/h2
_chemical_name_systematic
;
catena-(tris(ethane-1,2-diammonium) octadecakis(\m-formato)-hexa-coba
lttrihydrate). 
;
_chemical_formula_sum               ZE0
_citation_journal_abbrev            PHYS.CHEM.CHEM.PHYS.(PCCP)
_citation_year                      2017
_citation_journal_volume            19
_citation_page_first                16749
_citation_special_details
;
Experiment details: C21A,C22A,N21A,N22A,OWA and C21B,C22B,N21B,N22B,O
WB disordered over two siteswith occupancies 0.7:0.3.. File: J.cif. 


CENTAT: Co1 Co2 Co3 Co4
SIMPLIG: ZA=CHO2 ZB=H5 ZC=C3H16N2O ZD=H ZE=
Co
SIMPPAR: METH=Stand; INTRA=V| 
;
loop_
_publ_author_name
'Trzebiatowska M.'
'Zarychta B.'
'Pikul A.'
'Maczka M.'
'Peksa P.'
'Poprawski R.'
_cell_length_a                      10.9975
_cell_length_b                      10.9975
_cell_length_c                      10.9975
_cell_angle_alpha                   78.85
_cell_angle_beta                    78.85
_cell_angle_gamma                   78.85
_cell_volume                        1263.432
_cell_formula_units_Z               6
_symmetry_space_group_name_H-M      'R 3 r'
_symmetry_Int_Tables_number         146
_refine_ls_R_factor_all             0
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 z,x,y
3 y,z,x
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
ZE3 ZE 1 0.77200 0.77200 0.77200 1.0000
ZE2 ZE 1 0.42580 0.42580 0.42580 1.0000
ZE1 ZE 3 0.27160 0.92640 0.60000 1.0000
ZE4 ZE 1 0.09840 0.09840 0.09840 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
ZE3 ZE1 5.9157 1 0 0 0 1 1 0 0 v 3
ZE3 ZE1 5.9930 1 0 0 0 1 0 0 0 v 3
ZE2 ZE1 5.9149 1 0 0 0 1 0 -1 0 v 3
ZE2 ZE1 6.0056 1 0 0 0 1 0 0 0 v 3
ZE1 ZE4 6.0225 1 0 0 0 1 0 1 0 v 3
ZE1 ZE4 5.9856 1 0 0 0 1 0 1 1 v 3
#End of data_0-TOPOS_JEBGUV_acs;6/4/h2