data_0-TOPOS_DARPET_hof;sqc185
_database_code_CSD                  DARPET
_audit_creation_date                12/23/2020
_audit_creation_method              ToposPro
_chemical_formula_structural        hof;sqc185
_chemical_name_systematic
;
catena-(oxoniumtetrakis(\m~3~-imidazolato-4,5-dicarboxylato)-tetraimi
dazole-terbium(iii)-tetra-zinc(ii) heptahydrate). 
;
_chemical_formula_sum               'Sc0 Tb0'
_citation_journal_abbrev            INORG.CHEM.
_citation_year                      2012
_citation_journal_volume            51
_citation_page_first                1201
_citation_special_details
;
Experiment details: C11',C12',C13',N6' and C11,C12,C13,N6 disordered 
over two sites withoccupancies 0.590:0.410; C14,C15,C16,N8 and C14',C
15', C16',N8' disorderedover two sites with occupancies 0.535:0.465; 
O11 and O15 disordered over twosites with occupancies 0.60:0.40.. Fil
e: search24.cif. 
CENTAT: Zn1 Zn2 Tb1
SIMPLIG: Sc=C5HN2O4 Ti=C6H6N3
 V=O2| 
;
loop_
_publ_author_name
'Shu-Mu LI'
'Xiang-Jun ZHENG'
'Da-Qiang YUAN'
'Ablet A.'
'Lin-Pei JIN'
_cell_length_a                      12.3365
_cell_length_b                      18.4776
_cell_length_c                      10.6822
_cell_angle_alpha                   90
_cell_angle_beta                    90
_cell_angle_gamma                   90
_cell_volume                        2434.996
_cell_formula_units_Z               2
_symmetry_space_group_name_H-M      'P 21 21 2'
_symmetry_Int_Tables_number         18
_refine_ls_R_factor_all             0
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,z
3 1/2+x,1/2-y,-z
4 1/2-x,1/2+y,-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
Sc2 Sc 4 0.66415 0.16613 0.74344 1.0000
Tb1 Tb 2 0.50000 0.00000 0.74274 1.0000
Sc1 Sc 4 0.31632 0.15678 0.75225 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
Sc2 Sc1 6.5767 1 0 0 0 3 0 0 2 v 4
Sc2 Tb1 3.6775 1 0 0 0 1 0 0 0 v 4
Sc2 Sc1 6.5015 1 0 0 0 3 0 0 1 v 4
Tb1 Sc1 3.6793 1 0 0 0 1 0 0 0 v 4
#End of data_0-TOPOS_DARPET_hof;sqc185