data_0-TOPOS_DATZAA01_(6,3)IIa
_database_code_CSD                  DATZAA01
_audit_creation_date                12/23/2020
_audit_creation_method              ToposPro
_chemical_formula_structural        (6,3)IIa
_chemical_name_systematic
;
(1,3-bis(1H-pyrrol-2-yl)-3-oxoprop-1-en-1-olato)-difluoro-boron. 
;
_chemical_formula_sum               Sc0
_citation_journal_abbrev            Chem.-Eur.J.
_citation_year                      2010
_citation_journal_volume            16
_citation_page_first                10994
_citation_special_details
;
Experiment details: yellow polymorph. File: search24.cif. 
CENTAT: n
one
SIMPLIG: Sc=C11H9N2O2BF2| 
;
loop_
_publ_author_name
'Maeda H.'
'Bando Y.'
'Haketa Y.'
'Honsho Y.'
'Seki S.'
'Nakajima H.'
'Tohnai N.'
_cell_length_a                      23.749
_cell_length_b                      4.855
_cell_length_c                      18.38
_cell_angle_alpha                   90
_cell_angle_beta                    95.83
_cell_angle_gamma                   90
_cell_volume                        2108.278
_cell_formula_units_Z               8
_symmetry_space_group_name_H-M      'C 2/c'
_symmetry_Int_Tables_number         15
_refine_ls_R_factor_all             0
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y,1/2-z
3 -x,-y,-z
4 x,-y,1/2+z
5 1/2+x,1/2+y,z
6 1/2-x,1/2+y,1/2-z
7 1/2-x,1/2-y,-z
8 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
Sc1 Sc 8 0.09979 0.27394 0.15782 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 Sc1 4.8550 1 0 0 0 1 0 1 0 v 8
Sc1 Sc1 7.5904 1 0 0 0 3 0 0 0 v 4
Sc1 Sc1 7.7962 1 0 0 0 2 0 1 0 v 8
#End of data_0-TOPOS_DATZAA01_(6,3)IIa