data_0-TOPOS_FEROCE28_1,2M3-1
_database_code_CSD                  FEROCE28
_audit_creation_date                12/23/2020
_audit_creation_method              ToposPro
_chemical_formula_structural        1,2M3-1
_chemical_name_systematic
;
bis(\h^5^-Cyclopentadienyl)-iron. 
;
_chemical_formula_sum               'Fe0 Sc0'
_citation_journal_abbrev            'ACTA CRYSTALLOGR.,SECT.B:STRUCT.SCI.'
_citation_year                      1997
_citation_journal_volume            53
_citation_page_first                928
_citation_special_details
;
Experiment details: high temperature monoclinic polymorph. Experiment
 details: Disorder. rigid-body refinement. Citation details: is reint
erpreted by this entry. File: search24.cif. 
CENTAT: Fe1
SIMPLIG: S
c=C10H10| 
;
loop_
_publ_author_name
'Brock C.P.'
'Yigang FU'
_cell_length_a                      10.443
_cell_length_b                      7.572
_cell_length_c                      5.824
_cell_angle_alpha                   90
_cell_angle_beta                    120.95
_cell_angle_gamma                   90
_cell_volume                        394.9575
_cell_formula_units_Z               2
_symmetry_space_group_name_H-M      'P 21/a'
_symmetry_Int_Tables_number         14
_refine_ls_R_factor_all             0
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,1/2+y,-z
3 -x,-y,-z
4 1/2+x,1/2-y,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 4 0.11573 0.15602 0.02496 1.0000
Fe1 Fe 2 0.00000 0.00000 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 Fe1 1.6422 1 0 0 0 1 0 0 0 v 4
#End of data_0-TOPOS_FEROCE28_1,2M3-1