data_0-TOPOS_VITZEF_sqc50
_database_code_CSD                  VITZEF
_audit_creation_date                12/23/2020
_audit_creation_method              ToposPro
_chemical_formula_structural        sqc50
_chemical_name_systematic
;
catena-[tris(Oxonium)tris(\m~6~-3,3',5,5'-biphenyltetracarboxylato)-d
iaqua-tri-samariumN,N-dimethylformamide solvate tetrahydrate]. 
;
_chemical_formula_sum               'Sc0 Ti0'
_citation_journal_abbrev            CRYSTENGCOMM
_citation_year                      2014
_citation_journal_volume            16
_citation_page_first                2440
_citation_special_details
;
Experiment details: Isomorphous with the Tb, Eu and Dy analogues. Exp
eriment details: Disordered cation and solvent molecules were not mod
elled and the disordereddensity was taken into account using the SQUE
EZE/PLATON procedure.. File: search24.cif. 
CENTAT: none
SIMPLIG: S
c=C6H3 Ti=C34H12O22Sm3 V=CO| 
;
loop_
_publ_author_name
'Liying ZHANG'
'Tianyou SONG'
'Jianing XU'
'Jiayin SUN'
'Shuangli ZENG'
'Yuncong WU'
'Yong FAN'
'Li WANG'
_cell_length_a                      11.647
_cell_length_b                      12.247
_cell_length_c                      13.604
_cell_angle_alpha                   65.01
_cell_angle_beta                    67.88
_cell_angle_gamma                   88.32
_cell_volume                        1609.793
_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
Ti1 Ti 1 0.50000 0.00000 0.50000 1.0000
Sc1 Sc 2 0.49203 0.69042 0.96047 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 Ti1 12.2470 1 0 0 0 1 0 -1 0 v 1
Ti1 Ti1 11.6470 1 0 0 0 1 -1 0 0 v 1
Ti1 Sc1 5.7567 1 0 0 0 1 0 -1 0 v 2
Ti1 Sc1 9.6074 1 0 0 0 1 0 -1 -1 v 2
Sc1 Sc1 4.3367 1 0 0 0 2 1 1 2 v 1
#End of data_0-TOPOS_VITZEF_sqc50