data_0-TOPOS_JOFVAD_1,2,2,2,3,3,6M17-1
_database_code_CSD                  JOFVAD
_audit_creation_date                12/23/2020
_audit_creation_method              ToposPro
_chemical_formula_structural        1,2,2,2,3,3,6M17-1
_chemical_name_systematic
;
bis(\m~3~-2,4,6-tris(N-((R,R)-2-((3,5-Di-t-butyl-2-oxidobenzylidene)a
mino)cyclohexyl)ethanimidoyl)benzene-1,3,5-triolato)-hexakis(\m~2~-cy
ano)-bis(methanol)-iron(ii)-hexa-iron(iii) diperchlorate 1,4-dioxane 
methanol solvate. 
;
_chemical_formula_sum               'Fe0 Cr0 Sc0 Ti0'
_citation_journal_abbrev            'DALTON TRANS.'
_citation_year                      2014
_citation_journal_volume            43
_citation_page_first                9690
_citation_special_details
;
Experiment details: Absolute configuration. Experiment details: Addit
ional disordered dioxane and methanol solvent molecules were notmodel
led and the disordered density was taken into account using theSQUEEZ
E/PLATON procedure.. File: search24.cif. 
CENTAT: Fe1 Fe2 Fe3 Fe4
S
IMPLIG: Sc=C75H102N6O6 Ti=CH3O V=C4H8O2 Cr=CN Mn=O4Cl| 
;
loop_
_publ_author_name
'Mukherjee C.'
'Hoeke V.'
'Stammler A.'
'Bogge H.'
'Schnack J.'
'Glaser T.'
_cell_length_a                      23.4878
_cell_length_b                      28.214
_cell_length_c                      31.304
_cell_angle_alpha                   90
_cell_angle_beta                    90
_cell_angle_gamma                   90
_cell_volume                        20744.69
_cell_formula_units_Z               4
_symmetry_space_group_name_H-M      'C 2 2 21'
_symmetry_Int_Tables_number         20
_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
5 1/2+x,1/2+y,z
6 1/2-x,1/2-y,1/2+z
7 1/2+x,1/2-y,-z
8 1/2-x,1/2+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
Ti1 Ti 8 0.87996 0.92717 0.84883 1.0000
Fe3 Fe 8 0.79947 0.97993 0.89350 1.0000
Cr3 Cr 8 0.72529 0.00865 0.94642 1.0000
Sc1 Sc 8 0.64570 0.95099 0.90889 1.0000
Fe4 Fe 4 0.64478 0.00000 0.00000 1.0000
Cr1 Cr 8 0.64117 0.91120 0.99108 1.0000
Fe1 Fe 8 0.60408 0.83643 0.96112 1.0000
Cr2 Cr 8 0.56703 0.01692 0.94675 1.0000
Fe2 Fe 8 0.53065 0.03757 0.87564 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
Ti1 Fe3 2.7831 1 0 0 0 1 0 0 0 v 8
Fe3 Cr3 2.5369 1 0 0 0 1 0 1 0 v 8
Fe3 Sc1 3.7342 1 0 0 0 1 0 0 0 v 8
Cr3 Fe4 2.5396 1 0 0 0 1 0 0 1 v 8
Sc1 Fe1 3.7517 1 0 0 0 1 0 0 0 v 8
Sc1 Fe2 3.7885 1 0 0 0 1 0 1 0 v 8
Fe4 Cr2 2.5181 1 0 0 0 1 0 0 -1 v 8
Fe4 Cr1 2.5224 1 0 0 0 1 0 -1 -1 v 8
Cr1 Fe1 2.4675 1 0 0 0 1 0 0 0 v 8
Cr2 Fe2 2.4545 1 0 0 0 1 0 0 0 v 8
#End of data_0-TOPOS_JOFVAD_1,2,2,2,3,3,6M17-1