data_0-TOPOS_AGOGOU_crs;6/3/c2;sqc889
_database_code_CSD                  AGOGOU
_audit_creation_date                12/23/2020
_audit_creation_method              ToposPro
_chemical_formula_structural        crs;6/3/c2;sqc889
_chemical_name_systematic
;
catena-[(\m~2~- 4H-1,2,4-Triazole)-pentakis(\m~2~-fluoro)-di-iron]. 
;
_chemical_formula_sum               Fe0
_citation_journal_abbrev            'DALTON TRANS.'
_citation_year                      2013
_citation_journal_volume            42
_citation_page_first                15748
_citation_special_details
;
Experiment details: powder data. File: search24.cif. 
CENTAT: Fe1 Fe
2
SIMPLIG: Sc=C2H3N3| 
;
loop_
_publ_author_name
'Smida M.'
'Lhoste J.'
'Pimenta V.'
'Hemon-Ribaud A.'
'Jouffret L.'
'Leblanc M.'
'Dammak M.'
'Greneche J.-M.'
'Maisonneuve V.'
_cell_length_a                      9.1552
_cell_length_b                      7.4896
_cell_length_c                      9.4644
_cell_angle_alpha                   90
_cell_angle_beta                    90
_cell_angle_gamma                   90
_cell_volume                        648.9625
_cell_formula_units_Z               8
_symmetry_space_group_name_H-M      'I m m a'
_symmetry_Int_Tables_number         74
_refine_ls_R_factor_all             0
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,1/2-y,z
3 x,-y,-z
4 -x,1/2+y,-z
5 -x,-y,-z
6 x,1/2+y,-z
7 -x,y,z
8 x,1/2-y,z
9 1/2+x,1/2+y,1/2+z
10 1/2-x,-y,1/2+z
11 1/2+x,1/2-y,1/2-z
12 1/2-x,y,1/2-z
13 1/2-x,1/2-y,1/2-z
14 1/2+x,y,1/2-z
15 1/2-x,1/2+y,1/2+z
16 1/2+x,-y,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
Fe2 Fe 4 0.75000 0.75000 0.75000 1.0000
Fe1 Fe 4 0.50000 0.50000 0.50000 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
Fe2 Fe2 4.5776 1 0 0 0 2 1 1 0 v 4
Fe1 Fe2 3.7872 1 0 0 0 4 1 -1 1 v 16
Fe1 Fe1 3.7448 1 0 0 0 2 1 0 0 v 4
#End of data_0-TOPOS_AGOGOU_crs;6/3/c2;sqc889