data_0-TOPOS_EYULEQ_sqc1248
_database_code_CSD                  EYULEQ
_audit_creation_date                12/23/2020
_audit_creation_method              ToposPro
_chemical_formula_structural        sqc1248
_chemical_name_systematic
;
catena-((\m~8~-tetrakis((3,5-Dicarboxylatophenoxy)methyl)methane)-tet
rakis(\m~2~-1,4-bis(4-pyridyl)benzene)-tetra-cadmium(ii) dimethylform
amide solvateicosahydrate). 
;
_chemical_formula_sum               'Sc0 Ti0 Mn0'
_citation_journal_abbrev            CRYSTENGCOMM
_citation_year                      2011
_citation_journal_volume            13
_citation_page_first                3321
_citation_special_details
;
Experiment details: The central portion of the ligand is disordered b
y symmetry. TheSQUEEZE/PLATON program was used to model the disordere
d solvent molecules.. File: search24.cif. 
CENTAT: none
SIMPLIG: Sc
=C9H16O4 Ti=C6H3 V=C5H4N Cr=C6H4 Mn=C4O8Cd2| 
;
loop_
_publ_author_name
'Zu-Jin LIN'
'Tian-Fu LIU'
'Bo XU'
'Li-Wei HAN'
'Yuan-Biao HUANG'
'Rong CAO'
_cell_length_a                      17.433
_cell_length_b                      17.433
_cell_length_c                      16.137
_cell_angle_alpha                   90
_cell_angle_beta                    90
_cell_angle_gamma                   90
_cell_volume                        4904.187
_cell_formula_units_Z               1
_symmetry_space_group_name_H-M      'P 4/m'
_symmetry_Int_Tables_number         83
_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
3 -y,x,z
4 y,-x,z
5 -x,-y,-z
6 x,y,-z
7 y,-x,-z
8 -y,x,-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
Mn1 Mn 2 0.50000 0.00000 0.00000 1.0000
Ti1 Ti 4 0.23753 0.85331 0.00000 1.0000
Sc1 Sc 1 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
Mn1 Ti1 7.4218 1 0 0 0 3 1 0 0 v 4
Mn1 Ti1 5.2418 1 0 0 0 1 0 -1 0 v 4
Mn1 Mn1 16.1370 1 0 0 0 1 0 0 -1 v 2
Ti1 Sc1 4.8667 1 0 0 0 1 0 1 0 v 4
#End of data_0-TOPOS_EYULEQ_sqc1248