data_0-TOPOS_TEVNOX03_1,2,4M8-3
_database_code_CSD                  TEVNOX03
_audit_creation_date                12/23/2020
_audit_creation_method              ToposPro
_chemical_formula_structural        1,2,4M8-3
_chemical_name_systematic
;
bis((\m~2~-2-Methoxybenzyloxo-O,O,O')-dimethyl-aluminium). 
;
_chemical_formula_sum               'Sc0 Al0 Ti0'
_citation_journal_abbrev            Z.ANORG.ALLG.CHEM.
_citation_year                      2002
_citation_journal_volume            628
_citation_page_first                2625
_citation_special_details
;
Experiment details: thermal bond-lengthening study. File: search24.ci
f. 
CENTAT: Al1
SIMPLIG: Sc=CH3 Ti=C8H9O2| 
;
loop_
_publ_author_name
'Schumann H.'
'Girgsdies F.'
'Dechert S.'
'Gottfriedsen J.'
'Hummert M.'
'Schutte S.'
'Pickardt J.'
_cell_length_a                      9.5119
_cell_length_b                      7.7484
_cell_length_c                      15.1319
_cell_angle_alpha                   90
_cell_angle_beta                    100.988
_cell_angle_gamma                   90
_cell_volume                        1094.806
_cell_formula_units_Z               4
_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
Ti1 Ti 4 0.47342 0.53974 0.73612 1.0000
Sc1 Sc 4 0.40754 0.18181 0.58434 1.0000
Al1 Al 4 0.37769 0.41806 0.52501 1.0000
Sc2 Sc 4 0.18309 0.50248 0.46265 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 Al1 3.2884 1 0 0 0 1 0 0 0 v 4
Ti1 Al1 4.4563 1 0 0 0 3 1 1 1 v 4
Sc1 Al1 2.0348 1 0 0 0 1 0 0 0 v 4
Al1 Sc2 2.0196 1 0 0 0 1 0 0 0 v 4
#End of data_0-TOPOS_TEVNOX03_1,2,4M8-3