data_0-TOPOS_AWAJOX02_1,2M4-1
_database_code_CSD                  AWAJOX02
_audit_creation_date                9/7/2021
_audit_creation_method              ToposPro
_chemical_formula_structural        1,2M4-1
_chemical_name_systematic
;
(E)-3-(2-Ethoxyphenyl)propenoic acidtrans-2,4-bis(2-ethoxyphenyl)-tra
ns-1,3-cyclobutane-dicarboxylic acid. 
;
_chemical_formula_sum               'Sc0 Ti0'
_citation_journal_abbrev            'ACTA CRYSTALLOGR.,SECT.B:STRUCT.SCI.'
_citation_year                      2004
_citation_journal_volume            60
_citation_page_first                315
_citation_special_details
;
Experiment details: alpha' polymorph was UV irradiated for 12 hours a
t 343 K and a further 36hours at 293 K. File: search24.cif. 
CENTAT:
 none
SIMPLIG: Sc=C11H12O3 Ti=C22H24O6| 
;
loop_
_publ_author_name
'Fernandes M.A.'
'Levendis D.C.'
_cell_length_a                      8.3099
_cell_length_b                      11.0026
_cell_length_c                      17.471
_cell_angle_alpha                   99.768
_cell_angle_beta                    91.912
_cell_angle_gamma                   110.392
_cell_volume                        1468.156
_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
Ti1 Ti 2 0.88394 0.16315 0.17636 1.0000
Sc1 Sc 2 0.31013 0.64715 0.41335 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 Sc1 9.0868 1 0 0 0 2 2 1 1 v 2
Ti1 Ti1 8.0922 1 0 0 0 2 1 0 0 v 1
#End of data_0-TOPOS_AWAJOX02_1,2M4-1