data_0-TOPOS_CEVPOK_2,4C4
_database_code_CSD                  CEVPOK
_audit_creation_date                12/23/2020
_audit_creation_method              ToposPro
_chemical_formula_structural        2,4C4
_chemical_name_systematic
;
cyclobutane-1,2,3,4-tetracarboxylic acid bis((E)-1,2-bis(pyridin-4-yl
)ethene). 
;
_chemical_formula_sum               'Ti0 Sc0'
_citation_journal_abbrev            Org.Lett.
_citation_year                      2013
_citation_journal_volume            15
_citation_page_first                744
_citation_special_details
;
Experiment details: polymorph I. File: search24.cif. 
CENTAT: none

SIMPLIG: Sc=C12H10N2 Ti=C8H8O8| 
;
loop_
_publ_author_name
'Bhattacharya S.'
'Stojakovic J.'
'Saha B.K.'
'Macgillivray L.R.'
_cell_length_a                      7.0625
_cell_length_b                      10.8486
_cell_length_c                      18.2963
_cell_angle_alpha                   90
_cell_angle_beta                    94.908
_cell_angle_gamma                   90
_cell_volume                        1396.69
_cell_formula_units_Z               2
_symmetry_space_group_name_H-M      'P 21/c'
_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 -x,1/2+y,1/2-z
3 -x,-y,-z
4 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
Sc1 Sc 4 0.34434 0.36732 0.53997 1.0000
Ti1 Ti 2 0.00000 0.00000 0.50000 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
Sc1 Ti1 10.0737 1 0 0 0 2 0 0 0 v 4
Sc1 Ti1 9.3642 1 0 0 0 2 1 0 1 v 4
#End of data_0-TOPOS_CEVPOK_2,4C4