data_0-TOPOS_COGRUN_14T6
_database_code_CSD                  COGRUN
_audit_creation_date                12/23/2020
_audit_creation_method              ToposPro
_chemical_formula_structural        14T6
_chemical_name_systematic
;
2-Benzylidene-4-(prop-2-yn-1-yl)-2H-1,4-benzothiazin-3(4H)-one. 
;
_chemical_formula_sum               ZA0
_citation_journal_abbrev            'ACTA CRYSTALLOGR.,SECT.E:STRUCT.REP.ONLINE'
_citation_year                      2014
_citation_journal_volume            70
_citation_page_first                o614
_citation_special_details
;
File: search24.cif. 
CENTAT: Sc1
SIMPLIG: ZA=Sc
SIMPPAR: METH=Stan
d; INTRA=V| 
;
loop_
_publ_author_name
'Sebbar N.K.'
'Zerzouf A.'
'Essassi E.M.'
'Saadi M.'
'El AMMARIL.'
_cell_length_a                      9.0254
_cell_length_b                      7.7388
_cell_length_c                      42.488
_cell_angle_alpha                   90
_cell_angle_beta                    90
_cell_angle_gamma                   90
_cell_volume                        2967.607
_cell_formula_units_Z               8
_symmetry_space_group_name_H-M      'P b c a'
_symmetry_Int_Tables_number         61
_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,-y,1/2+z
3 1/2+x,1/2-y,-z
4 -x,1/2+y,1/2-z
5 -x,-y,-z
6 1/2+x,y,1/2-z
7 1/2-x,1/2+y,z
8 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
ZA1 ZA 8 0.43817 0.74994 0.12468 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
ZA1 ZA1 9.0254 1 0 0 0 1 -1 0 0 v 8
ZA1 ZA1 11.5160 1 0 0 0 3 -1 1 0 v 8
ZA1 ZA1 13.7764 1 0 0 0 5 0 2 0 v 4
ZA1 ZA1 5.1487 1 0 0 0 7 0 0 0 v 8
ZA1 ZA1 11.3349 1 0 0 0 5 1 2 0 v 4
ZA1 ZA1 11.3850 1 0 0 0 4 1 0 0 v 8
ZA1 ZA1 6.8305 1 0 0 0 7 1 0 0 v 8
ZA1 ZA1 11.5657 1 0 0 0 6 0 0 0 v 8
#End of data_0-TOPOS_COGRUN_14T6