data_0-TOPOS_QOMDUS_sqc97
_database_code_CSD                  QOMDUS
_audit_creation_date                12/23/2020
_audit_creation_method              ToposPro
_chemical_formula_structural        sqc97
_chemical_name_systematic
;
catena-((\m~6~-Fumarato-O,O,O',O',O'',O''')-tris(\m~4~-fumarato-O,O',
O'',O''')-bis(\m~3~-hydroxo)-bis(dimethylformamide)-penta-zinc). 
;
_chemical_formula_sum               'Sc0 C0'
_citation_journal_abbrev            CHEM.COMMUN.
_citation_year                      2008
_citation_page_first                5538
_citation_special_details
;
Experiment details: A dimethylformamide ligand is disordered over two
 sites with occupancies of0.54:0.46.. File: search24.cif. 
CENTAT: n
one
SIMPLIG: Sc=C18H28N4O18Zn5 Ti=CH| 
;
loop_
_publ_author_name
'Sbircea L.'
'Sharma N.D.'
'Clegg W.'
'Harrington R.W.'
'Horton P.N.'
'Hursthouse M.B.'
'Apperley D.C.'
'Boyd D.R.'
'James S.L.'
_cell_length_a                      9.1586
_cell_length_b                      9.7969
_cell_length_c                      9.873
_cell_angle_alpha                   77.598
_cell_angle_beta                    89.947
_cell_angle_gamma                   88.06
_cell_volume                        864.6777
_cell_formula_units_Z               1
_symmetry_space_group_name_H-M      'P -1'
_symmetry_Int_Tables_number         2
_refine_ls_R_factor_all             0
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-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
C1 C 2 0.45190 0.18820 0.01930 1.0000
Sc1 Sc 1 0.00000 0.50000 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
C1 C1 3.8604 1 0 0 0 2 1 0 0 v 1
C1 Sc1 5.9458 1 0 0 0 1 1 0 0 v 2
C1 Sc1 5.0391 1 0 0 0 1 0 0 0 v 2
Sc1 Sc1 9.7969 1 0 0 0 1 0 1 0 v 1
Sc1 Sc1 13.4731 1 0 0 0 1 1 0 1 v 1
Sc1 Sc1 9.8730 1 0 0 0 1 0 0 1 v 1
#End of data_0-TOPOS_QOMDUS_sqc97