data_0-TOPOS_TAFBIN_4,4T84
_database_code_CSD                  TAFBIN
_audit_creation_date                9/7/2021
_audit_creation_method              ToposPro
_chemical_formula_structural        4,4T84
_chemical_name_systematic
;
catena-((\m~4~-1,1'-bis(Propionato)-2,2'-bi-imidazole)-cadmium(ii) di
hydrate). 
;
_chemical_formula_sum               'Sc0 Cd0'
_citation_journal_abbrev            CRYSTENGCOMM
_citation_year                      2010
_citation_journal_volume            12
_citation_page_first                3579
_citation_special_details
;
File: search24.cif. 
CENTAT: Cd1
SIMPLIG: Sc=C12H12N4O4 Ti=H2O| 
;
loop_
_publ_author_name
'Rui-Li SANG'
'Li XU'
_cell_length_a                      16.007
_cell_length_b                      16.007
_cell_length_c                      24.156
_cell_angle_alpha                   90
_cell_angle_beta                    90
_cell_angle_gamma                   90
_cell_volume                        6189.348
_cell_formula_units_Z               16
_symmetry_space_group_name_H-M      'I -4 2 d'
_symmetry_Int_Tables_number         122
_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 x,1/2-y,1/4-z
4 -x,1/2+y,1/4-z
5 y,1/2+x,1/4+z
6 -y,1/2-x,1/4+z
7 -y,x,-z
8 y,-x,-z
9 1/2+x,1/2+y,1/2+z
10 1/2-x,1/2-y,1/2+z
11 1/2+x,-y,3/4-z
12 1/2-x,y,3/4-z
13 1/2+y,x,3/4+z
14 1/2-y,-x,3/4+z
15 1/2-y,1/2+x,1/2-z
16 1/2+y,1/2-x,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
Cd1 Cd 16 0.17574 0.37412 0.09054 1.0000
Sc1 Sc 16 0.15026 0.71700 0.23003 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
Cd1 Sc1 6.4532 1 0 0 0 1 0 0 0 v 16
Cd1 Sc1 4.4017 1 0 0 0 16 -1 0 0 v 16
Cd1 Sc1 6.0384 1 0 0 0 4 0 -1 0 v 16
Cd1 Sc1 4.5170 1 0 0 0 13 -1 0 -1 v 16
#End of data_0-TOPOS_TAFBIN_4,4T84