data_0-TOPOS_WENDOI24_1M2-1
_database_code_CSD                  WENDOI24
_audit_creation_date                12/23/2020
_audit_creation_method              ToposPro
_chemical_formula_structural        1M2-1
_chemical_name_systematic
;
(2,2'-(2,5,8,11-Tetraazadodeca-1,11-diene-1,12-diyl)bis(4-nitrophenol
ato))-iron(ii). 
;
_chemical_formula_sum               'Fe0 Sc0'
_citation_journal_abbrev            EUR.J.INORG.CHEM.
_citation_year                      2013
_citation_page_first                832
_citation_special_details
;
Experiment details: High-spin phase I polymorphSpin crossover transit
ion between 90-300 K involving two intermediate phases. File: search2
4.cif. 
CENTAT: Fe1
SIMPLIG: Sc=C20H22N6O6| 
;
loop_
_publ_author_name
'Kusz J.'
'Nowak M.'
'Gutlich P.'
_cell_length_a                      10.1258
_cell_length_b                      8.4669
_cell_length_c                      13.1402
_cell_angle_alpha                   90
_cell_angle_beta                    109.61
_cell_angle_gamma                   90
_cell_volume                        1061.222
_cell_formula_units_Z               2
_symmetry_space_group_name_H-M      'P 2/c'
_symmetry_Int_Tables_number         13
_refine_ls_R_factor_all             0
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y,1/2-z
3 -x,-y,-z
4 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
Sc1 Sc 2 0.00000 0.53103 0.25000 1.0000
Fe1 Fe 2 0.00000 0.36199 0.25000 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 Fe1 1.4312 1 0 0 0 1 0 0 0 v 2
#End of data_0-TOPOS_WENDOI24_1M2-1