data_0-TOPOS_CIZQUZ_sqc3566
_database_code_CSD                  CIZQUZ
_audit_creation_date                12/23/2020
_audit_creation_method              ToposPro
_chemical_formula_structural        sqc3566
_chemical_name_systematic
;
catena-[bis(1-Propyl-2,3-dimethylimidazolium)bis(\m~6~-benzene-1,2,4,
5-tetracarboxylato)-tri-zinc]. 
;
_chemical_formula_sum               'Ti0 Sc0'
_citation_journal_abbrev            CRYSTENGCOMM
_citation_year                      2014
_citation_journal_volume            16
_citation_page_first                3474
_citation_special_details
;
Experiment details: Luminescent. Experiment details: O7 and O7' disor
dered over two sites with occupancies 0.50:0.50. Thedisordered cation
s were not modelled and the disordered density was takeninto account 
using the SQUEEZE/PLATON procedure.. File: search24.cif. 
CENTAT: no
ne
SIMPLIG: Sc=C6H2 Ti=C4O8Zn3 V=CO Cr=CO2| 
;
loop_
_publ_author_name
'Wen-Juan JI'
'Man-Cheng HU'
'Shu-Ni LI'
'Yu-Cheng JIANG'
'Quan-Guo ZHAI'
_cell_length_a                      19.743
_cell_length_b                      26.8524
_cell_length_c                      29.2175
_cell_angle_alpha                   90
_cell_angle_beta                    90
_cell_angle_gamma                   90
_cell_volume                        15489.57
_cell_formula_units_Z               16
_symmetry_space_group_name_H-M      'F d d d'
_symmetry_Int_Tables_number         70
_refine_ls_R_factor_all             0
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/4-x,1/4-y,z
3 x,1/4-y,1/4-z
4 1/4-x,y,1/4-z
5 -x,-y,-z
6 1/4+x,1/4+y,-z
7 -x,1/4+y,1/4+z
8 1/4+x,-y,1/4+z
9 x,1/2+y,1/2+z
10 1/2+x,y,1/2+z
11 1/2+x,1/2+y,z
12 1/4-x,3/4-y,1/2+z
13 3/4-x,1/4-y,1/2+z
14 3/4-x,3/4-y,z
15 x,3/4-y,3/4-z
16 1/2+x,1/4-y,3/4-z
17 1/2+x,3/4-y,1/4-z
18 1/4-x,1/2+y,3/4-z
19 3/4-x,y,3/4-z
20 3/4-x,1/2+y,1/4-z
21 -x,1/2-y,1/2-z
22 1/2-x,-y,1/2-z
23 1/2-x,1/2-y,-z
24 1/4+x,3/4+y,1/2-z
25 3/4+x,1/4+y,1/2-z
26 3/4+x,3/4+y,-z
27 -x,3/4+y,3/4+z
28 1/2-x,1/4+y,3/4+z
29 1/2-x,3/4+y,1/4+z
30 1/4+x,1/2-y,3/4+z
31 3/4+x,-y,3/4+z
32 3/4+x,1/2-y,1/4+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 16 0.75000 0.25000 0.00000 1.0000
Ti1 Ti 16 0.62500 0.40799 0.12500 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 Ti1 8.6172 1 0 0 0 14 1 0 0 v 32
Ti1 Ti1 10.1061 1 0 0 0 5 1 1 0 v 16
#End of data_0-TOPOS_CIZQUZ_sqc3566