data_0-TOPOS_JETWOU03_1,2,6M12-1
_database_code_CSD                  JETWOU03
_audit_creation_date                9/7/2021
_audit_creation_method              ToposPro
_chemical_formula_structural        1,2,6M12-1
_chemical_name_systematic
;
bis(\m~2~-Isopropoxo-O,O)-hexakis(isopropoxy-O)-bis(isopropanol-O)-di
-zirconium. 
;
_chemical_formula_sum               'Ti0 Sc0 Zr0'
_citation_journal_abbrev            J.MATER.CHEM.
_citation_year                      2004
_citation_journal_volume            14
_citation_page_first                3177
_citation_special_details
;
Experiment details: room temperature polymorph 1. File: search24.cif.
 
CENTAT: Zr1 Zr2
SIMPLIG: Sc=C3H7O Ti=C3H6O| 
;
loop_
_publ_author_name
'Seisenbaeva G.A.'
'Gohil S.'
'Kessler V.G.'
_cell_length_a                      12.121
_cell_length_b                      12.191
_cell_length_c                      14.984
_cell_angle_alpha                   80.335
_cell_angle_beta                    84.806
_cell_angle_gamma                   89.102
_cell_volume                        2173.753
_cell_formula_units_Z               2
_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
Sc6 Sc 2 0.97352 0.22418 0.39978 1.0000
Sc9 Sc 2 0.94936 0.53949 0.19232 1.0000
Zr1 Zr 2 0.92084 0.48415 0.41175 1.0000
Sc2 Sc 2 0.83211 0.75645 0.39779 1.0000
Sc7 Sc 2 0.72032 0.16692 0.09495 1.0000
Sc3 Sc 2 0.66299 0.43159 0.39261 1.0000
Sc1 Sc 2 0.52865 0.82586 0.12621 1.0000
Zr2 Zr 2 0.46404 0.07767 0.08573 1.0000
Sc8 Sc 2 0.43495 0.03965 0.30585 1.0000
Sc5 Sc 2 0.38927 0.33363 0.09291 1.0000
Sc4 Sc 2 0.19330 0.02982 0.09145 1.0000
Ti1 Ti 2 0.17212 0.56083 0.38154 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
Sc6 Zr1 3.2544 1 0 0 0 1 0 0 0 v 2
Sc9 Zr1 3.2314 1 0 0 0 1 0 0 0 v 2
Zr1 Ti1 3.1706 1 0 0 0 1 1 0 0 v 2
Zr1 Ti1 3.1592 1 0 0 0 2 1 1 1 v 2
Zr1 Sc3 3.2477 1 0 0 0 1 0 0 0 v 2
Zr1 Sc2 3.4520 1 0 0 0 1 0 0 0 v 2
Sc7 Zr2 3.3296 1 0 0 0 1 0 0 0 v 2
Sc1 Zr2 3.1290 1 0 0 0 1 0 1 0 v 2
Sc1 Zr2 3.1898 1 0 0 0 2 1 1 0 v 2
Zr2 Sc5 3.2521 1 0 0 0 1 0 0 0 v 2
Zr2 Sc4 3.3331 1 0 0 0 1 0 0 0 v 2
Zr2 Sc8 3.2402 1 0 0 0 1 0 0 0 v 2
#End of data_0-TOPOS_JETWOU03_1,2,6M12-1