data_0-TOPOS_FEVPIH_pcu-h;3/6/h1;sqc328
_database_code_CSD                  FEVPIH
_audit_creation_date                12/23/2020
_audit_creation_method              ToposPro
_chemical_formula_structural        pcu-h;3/6/h1;sqc328
_chemical_name_systematic
;
catena-[(\m~6~-cucurbit[6]uril)-hexakis(\m~2~-chloro)-dodeca-aqua-hex
achloro-hexa-cadmium unknown solvate]. 
;
_chemical_formula_sum               Sc0
_citation_journal_abbrev            CRYSTENGCOMM
_citation_year                      2013
_citation_journal_volume            15
_citation_page_first                2416
_citation_special_details
;
Experiment details: Cd1,Cl2 disordered by symmetry over two sites wit
h occupancy 0.50; Disorderedsolvent molecules were not modelled and t
he disordered density was taken intoaccount using the SQUEEZE/PLATON 
procedure.. File: search24.cif. 
CENTAT: none
SIMPLIG: Sc=C4H2N4O T
i=CH2 V=O4Cl4Cd2| 
;
loop_
_publ_author_name
'Li-Li LIANG'
'Kai CHEN'
'Ning-Ning JI'
'Xiao-Jie CHENG'
'Yi ZHAO'
'Xin XIAO'
'Yun-Qian ZHANG'
'Qian-Jiang ZHU'
'Sai-Feng XUE'
'Zhu TAO'
_cell_length_a                      20.073
_cell_length_b                      20.073
_cell_length_c                      15.195
_cell_angle_alpha                   90
_cell_angle_beta                    90
_cell_angle_gamma                   120
_cell_volume                        5302.197
_cell_formula_units_Z               18
_symmetry_space_group_name_H-M      'R -3 m'
_symmetry_Int_Tables_number         166
_refine_ls_R_factor_all             0
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -y,x-y,z
3 -x+y,-x,z
4 x-y,-y,-z
5 -x,-x+y,-z
6 y,x,-z
7 -x,-y,-z
8 y,-x+y,-z
9 x-y,x,-z
10 -x+y,y,z
11 x,x-y,z
12 -y,-x,z
13 2/3+x,1/3+y,1/3+z
14 1/3+x,2/3+y,2/3+z
15 2/3-y,1/3+x-y,1/3+z
16 1/3-y,2/3+x-y,2/3+z
17 2/3-x+y,1/3-x,1/3+z
18 1/3-x+y,2/3-x,2/3+z
19 2/3+x-y,1/3-y,1/3-z
20 1/3+x-y,2/3-y,2/3-z
21 2/3-x,1/3-x+y,1/3-z
22 1/3-x,2/3-x+y,2/3-z
23 2/3+y,1/3+x,1/3-z
24 1/3+y,2/3+x,2/3-z
25 2/3-x,1/3-y,1/3-z
26 1/3-x,2/3-y,2/3-z
27 2/3+y,1/3-x+y,1/3-z
28 1/3+y,2/3-x+y,2/3-z
29 2/3+x-y,1/3+x,1/3-z
30 1/3+x-y,2/3+x,2/3-z
31 2/3-x+y,1/3+y,1/3+z
32 1/3-x+y,2/3+y,2/3+z
33 2/3+x,1/3+x-y,1/3+z
34 1/3+x,2/3+x-y,2/3+z
35 2/3-y,1/3-x,1/3+z
36 1/3-y,2/3-x,2/3+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
Sc1 Sc 18 0.20884 0.41768 0.19708 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
Sc1 Sc1 4.4260 1 0 0 0 21 0 0 0 v 18
Sc1 Sc1 11.4365 1 0 0 0 20 0 0 -1 v 9
#End of data_0-TOPOS_FEVPIH_pcu-h;3/6/h1;sqc328