data_0-TOPOS_ZARTAP02_sqc891
_database_code_CSD                  ZARTAP02
_audit_creation_date                12/23/2020
_audit_creation_method              ToposPro
_chemical_formula_structural        sqc891
_chemical_name_systematic
;
catena-(tris(\m~4~-5,5'-(1,4-Phenylene)bis(1H-tetrazole))-di-iron). 
;
_chemical_formula_sum               'Sc0 Fe0'
_citation_journal_abbrev            CHEM.COMMUN.
_citation_year                      2012
_citation_journal_volume            48
_citation_page_first                3960
_citation_special_details
;
Experiment details: R-3m polymorph. Experiment details: C3,C3,C4,C4 d
isordered by symmetry over two sites with occupancy 0.50; TheSQUEEZE/
PLATON program has been used to model some disorder. The authorsformu
la is [Fe2(H0.67bdt)3],x(H2O1).. File: search24.cif. 
CENTAT: Fe1 Fe
2
SIMPLIG: Sc=C12H10N8| 
;
loop_
_publ_author_name
'Zheng YAN'
'Mian LI'
'Hui-Ling GAO'
'Xiao-Chun HUANG'
'Dan LI'
_cell_length_a                      22.604
_cell_length_b                      22.604
_cell_length_c                      7.454
_cell_angle_alpha                   90
_cell_angle_beta                    90
_cell_angle_gamma                   120
_cell_volume                        3298.304
_cell_formula_units_Z               3
_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
Fe1 Fe 4 0.66667 0.33333 0.83333 1.0000
Fe2 Fe 4 0.66667 0.33333 0.33333 1.0000
Sc1 Sc 9 0.50000 0.50000 0.00000 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 Fe2 6.9823 1 0 0 0 4 0 1 0 v 18
Sc1 Fe1 6.6424 1 0 0 0 4 0 1 1 v 18
#End of data_0-TOPOS_ZARTAP02_sqc891