data_0-TOPOS_FEWWUB_sqc5594
_database_code_CSD                  FEWWUB
_audit_creation_date                12/23/2020
_audit_creation_method              ToposPro
_chemical_formula_structural        sqc5594
_chemical_name_systematic
;
catena-[tetrakis(\m~3~-2,4,6-tris(3'-pyridyl)-1,3,5-triazine)-hexakis
(isothiocyanato)-tri-iron phenylmethanol acetone solvate]. 
;
_chemical_formula_sum               'C0 Cr0'
_citation_journal_abbrev            AUST.J.CHEM.
_citation_year                      2013
_citation_journal_volume            66
_citation_page_first                452
_citation_special_details
;
File: search24.cif. 
CENTAT: none
SIMPLIG: Sc=CH Ti=C2H3O V=C3H6O C
r=C2N2S3Fe| 
;
loop_
_publ_author_name
'Neville S.M.'
'Halder G.J.'
'Murray K.S.'
'Moubaraki B.'
'Kepert C.J.'
_cell_length_a                      32.098
_cell_length_b                      32.098
_cell_length_c                      32.098
_cell_angle_alpha                   90
_cell_angle_beta                    90
_cell_angle_gamma                   90
_cell_volume                        33069.98
_cell_formula_units_Z               24
_symmetry_space_group_name_H-M      'I 2 3'
_symmetry_Int_Tables_number         197
_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,-y,-z
4 -x,y,-z
5 z,x,y
6 y,z,x
7 -z,-x,y
8 -y,z,-x
9 z,-x,-y
10 -y,-z,x
11 -z,x,-y
12 y,-z,-x
13 1/2+x,1/2+y,1/2+z
14 1/2-x,1/2-y,1/2+z
15 1/2+x,1/2-y,1/2-z
16 1/2-x,1/2+y,1/2-z
17 1/2+z,1/2+x,1/2+y
18 1/2+y,1/2+z,1/2+x
19 1/2-z,1/2-x,1/2+y
20 1/2-y,1/2+z,1/2-x
21 1/2+z,1/2-x,1/2-y
22 1/2-y,1/2-z,1/2+x
23 1/2-z,1/2+x,1/2-y
24 1/2+y,1/2-z,1/2-x
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
Cr1 Cr 24 0.99787 0.27700 0.23957 1.0000
C4 C 24 0.86890 0.17180 0.18670 1.0000
C1 C 24 0.86060 0.35410 0.27960 1.0000
C3 C 24 0.84460 0.33570 0.34520 1.0000
C2 C 24 0.79850 0.37100 0.30680 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
Cr1 C3 5.9931 1 0 0 0 23 1 -1 0 v 24
Cr1 C2 5.3412 1 0 0 0 22 1 0 -1 v 24
Cr1 C1 5.2144 1 0 0 0 1 0 0 0 v 24
Cr1 C4 5.6053 1 0 0 0 1 0 0 0 v 24
C4 C4 2.2628 1 0 0 0 8 1 0 1 v 24
C1 C3 2.2464 1 0 0 0 1 0 0 0 v 24
C1 C2 2.2427 1 0 0 0 1 0 0 0 v 24
C3 C2 2.2344 1 0 0 0 1 0 0 0 v 24
#End of data_0-TOPOS_FEWWUB_sqc5594