data_0-TOPOS_FETGIV02_1,8M9-1
_database_code_CSD                  FETGIV02
_audit_creation_date                12/23/2020
_audit_creation_method              ToposPro
_chemical_formula_structural        1,8M9-1
_chemical_name_systematic
;
Tetraaqua(tetrakis(N,N-dimethylacetamide))neodymium hexakis(cyano)fer
ratetrihydrate. 
;
_chemical_formula_sum               'Sc0 Ti0 V0 Nd0 Cr0 Fe0'
_citation_journal_abbrev            CHEM.COMMUN.
_citation_year                      2011
_citation_journal_volume            47
_citation_page_first                9486
_citation_special_details
;
Experiment details: ground state. Experiment details: C30,C31,C32,C33
,N30 and C30A,C31A,C32A,C33A,N30A disordered over two siteswith occup
ancies 0.793:0.207; C40,C41,C42,C43, N40 andC40A,C41A,C42A,C43A,N40A 
disordered over two sites with occupancies0.644:0.356; C20,C21,C22,C2
3,N20 and C20A,C21A,C22A,C23A, N20A disorderedover two sites with occ
upancies 0.599:0.401.. File: search24.cif. 
CENTAT: Fe1 Nd1
SIMPLIG
: Sc=H2O Ti=C5H18N2O V=C4H9NO Cr=CN| 
;
loop_
_publ_author_name
'Svendsen H.'
'Overgaard J.'
'Yu-Sheng CHEN'
'Iversen B.B.'
_cell_length_a                      14.3639
_cell_length_b                      14.0753
_cell_length_c                      17.8029
_cell_angle_alpha                   90
_cell_angle_beta                    91.295
_cell_angle_gamma                   90
_cell_volume                        3598.404
_cell_formula_units_Z               4
_symmetry_space_group_name_H-M      'P 21/c'
_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 -x,1/2+y,1/2-z
3 -x,-y,-z
4 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
Cr5 Cr 4 0.91159 0.27579 0.69183 1.0000
Cr6 Cr 4 0.90827 0.26914 0.88738 1.0000
Cr4 Cr 4 0.80504 0.07475 0.79226 1.0000
Fe1 Fe 4 0.78041 0.25457 0.78562 1.0000
Cr2 Cr 4 0.75139 0.43415 0.77746 1.0000
Cr1 Cr 4 0.65367 0.24543 0.88463 1.0000
Cr3 Cr 4 0.65262 0.22711 0.68508 1.0000
Ti2 Ti 4 0.41742 0.12348 0.19930 1.0000
Sc1 Sc 4 0.36812 0.25879 0.00865 1.0000
Sc4 Sc 4 0.30961 0.39300 0.12080 1.0000
Ti1 Ti 4 0.22415 0.99694 0.96917 1.0000
Nd1 Nd 4 0.21035 0.25446 0.07424 1.0000
V1 V 4 0.19830 0.47492 0.94800 1.0000
Sc2 Sc 4 0.12302 0.13650 0.15669 1.0000
Ti3 Ti 4 0.08782 0.38807 0.25221 1.0000
Sc3 Sc 4 0.03945 0.25442 0.03701 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
Cr5 Fe1 2.5631 1 0 0 0 1 0 0 0 v 4
Cr6 Fe1 2.5587 1 0 0 0 1 0 0 0 v 4
Cr4 Fe1 2.5580 1 0 0 0 1 0 0 0 v 4
Fe1 Cr2 2.5653 1 0 0 0 1 0 0 0 v 4
Fe1 Cr3 2.5638 1 0 0 0 1 0 0 0 v 4
Fe1 Cr1 2.5657 1 0 0 0 1 0 0 0 v 4
Ti2 Nd1 4.1113 1 0 0 0 1 0 0 0 v 4
Sc1 Nd1 2.5735 1 0 0 0 1 0 0 0 v 4
Sc4 Nd1 2.5435 1 0 0 0 1 0 0 0 v 4
Ti1 Nd1 4.0857 1 0 0 0 1 0 1 1 v 4
Nd1 Ti3 4.1140 1 0 0 0 1 0 0 0 v 4
Nd1 Sc2 2.5627 1 0 0 0 1 0 0 0 v 4
Nd1 Sc3 2.5281 1 0 0 0 1 0 0 0 v 4
Nd1 V1 3.8331 1 0 0 0 1 0 0 -1 v 4
#End of data_0-TOPOS_FETGIV02_1,8M9-1