data_0-TOPOS_LOPMIO_sqc1653
_database_code_CSD                  LOPMIO
_audit_creation_date                12/23/2020
_audit_creation_method              ToposPro
_chemical_formula_structural        sqc1653
_chemical_name_systematic
;
methyl (7-nitro-3-oxo-2,3-dihydro-1,4-benzothiazepin-4(5H)-yl)acetate
. 
;
_chemical_formula_sum               ZA0
_citation_journal_abbrev            Monatsh.Chem.
_citation_year                      2014
_citation_journal_volume            145
_citation_page_first                483
_citation_special_details
;
File: search24.cif. 
CENTAT: Sc1
SIMPLIG: ZA=Sc
SIMPPAR: METH=Stan
d; INTRA=V| 
;
loop_
_publ_author_name
'Tarasiuk T.M.'
'Volovnenko T.A.'
'Volovenko Y.M.'
'Medviediev V.V.'
'Shishkin O.V.'
_cell_length_a                      15.4768
_cell_length_b                      7.9854
_cell_length_c                      22.158
_cell_angle_alpha                   90
_cell_angle_beta                    105.811
_cell_angle_gamma                   90
_cell_volume                        2634.865
_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
ZA1 ZA 8 0.28902 0.07551 0.63513 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 8.7077 1 0 0 0 5 0 -1 0 v 8
ZA1 ZA1 11.4353 1 0 0 0 2 0 0 1 v 4
ZA1 ZA1 6.4145 1 0 0 0 7 0 0 1 v 4
ZA1 ZA1 7.1025 1 0 0 0 2 1 0 1 v 4
ZA1 ZA1 6.8311 1 0 0 0 6 0 -1 1 v 8
ZA1 ZA1 9.3893 1 0 0 0 3 0 0 1 v 4
#End of data_0-TOPOS_LOPMIO_sqc1653