data_0-TOPOS_ZEDVUB_acs-5-P21/c
_database_code_CSD                  ZEDVUB
_audit_creation_date                12/23/2020
_audit_creation_method              ToposPro
_chemical_formula_structural        acs-5-P21/c
_chemical_name_systematic
;
catena((3)bis(cyclo(bis(2,6-bis(1H-imidazol-1-yl)pyridine)))-octakis(
\m~2~-terephthalato)-tetraaqua-tetra-samarium(iii) rotaxane dimethylf
ormamide solvatenonacosahydrate). 
;
_chemical_formula_sum               Sm0
_citation_journal_abbrev            CHEM.COMMUN.
_citation_year                      2012
_citation_journal_volume            48
_citation_page_first                10186
_citation_special_details
;
Experiment details: The N,N-dimethylformamide solvent and some water 
molecules are disordered.. File: search24.cif. 
CENTAT: Sm1 Sm2
SIM
PLIG: Sc=C38H34N10 Ti=C8H4O4 V=C3H7NO| 
;
loop_
_publ_author_name
'Han-Yuan GONG'
'Rambo B.M.'
'Nelson C.'
'Lynch V.M.'
'Xiaoyang ZHU'
'Sessler J.L.'
_cell_length_a                      24.003
_cell_length_b                      11.365
_cell_length_c                      32.883
_cell_angle_alpha                   90
_cell_angle_beta                    97.17
_cell_angle_gamma                   90
_cell_volume                        8900.142
_cell_formula_units_Z               8
_symmetry_space_group_name_H-M      'P 21/n'
_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,1/2-z
3 -x,-y,-z
4 1/2+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
Sm2 Sm 4 0.87155 0.26873 0.60154 1.0000
Sm1 Sm 4 0.58790 0.75991 0.37273 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
Sm2 Sm2 10.9787 1 0 0 0 3 2 1 1 v 2
Sm2 Sm2 11.4109 1 0 0 0 3 2 0 1 v 2
Sm2 Sm1 11.1184 1 0 0 0 1 0 -1 0 v 4
Sm2 Sm1 11.0154 1 0 0 0 1 0 0 0 v 4
Sm2 Sm1 11.4466 1 0 0 0 4 0 0 0 v 4
Sm1 Sm1 11.4713 1 0 0 0 3 1 1 1 v 2
Sm1 Sm1 11.2459 1 0 0 0 3 1 2 1 v 2
#End of data_0-TOPOS_ZEDVUB_acs-5-P21/c