data_0-TOPOS_CIZXEQ_wlk;5/4/h38;sqc1564
_database_code_CSD                  CIZXEQ
_audit_creation_date                12/23/2020
_audit_creation_method              ToposPro
_chemical_formula_structural        wlk;5/4/h38;sqc1564
_chemical_name_systematic
;
4-(4-bromophenyl)-7,7-dimethyl-2-(methylamino)-3-nitro-4,6,7,8-tetrah
ydro-5H-chromen-5-one ethanol solvate. 
;
_chemical_formula_sum               ZA0
_citation_journal_abbrev            'ACTA CRYSTALLOGR.,SECT.E:STRUCT.REP.ONLINE'
_citation_year                      2014
_citation_journal_volume            70
_citation_page_first                o579
_citation_special_details
;
Experiment details: Disordered solvent molecules were not modelled an
d the disordered density wastaken into account using the SQUEEZE/PLAT
ON procedure.. File: search24.cif. 
CENTAT: Sc1
SIMPLIG: ZA=Sc
SIM
PPAR: METH=Stand; INTRA=V| 
;
loop_
_publ_author_name
'Inglebert S.A.'
'Kamalraja J.'
'Sethusankar K.'
'Vasuki G.'
_cell_length_a                      24.2105
_cell_length_b                      24.2105
_cell_length_c                      15.7745
_cell_angle_alpha                   90
_cell_angle_beta                    90
_cell_angle_gamma                   120
_cell_volume                        8007.441
_cell_formula_units_Z               18
_symmetry_space_group_name_H-M      'R -3'
_symmetry_Int_Tables_number         148
_refine_ls_R_factor_all             0
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -y,x-y,z
3 -x+y,-x,z
4 -x,-y,-z
5 y,-x+y,-z
6 x-y,x,-z
7 2/3+x,1/3+y,1/3+z
8 1/3+x,2/3+y,2/3+z
9 2/3-y,1/3+x-y,1/3+z
10 1/3-y,2/3+x-y,2/3+z
11 2/3-x+y,1/3-x,1/3+z
12 1/3-x+y,2/3-x,2/3+z
13 2/3-x,1/3-y,1/3-z
14 1/3-x,2/3-y,2/3-z
15 2/3+y,1/3-x+y,1/3-z
16 1/3+y,2/3-x+y,2/3-z
17 2/3+x-y,1/3+x,1/3-z
18 1/3+x-y,2/3+x,2/3-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 18 0.26231 0.12243 0.38577 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 7.5388 1 0 0 0 13 0 0 0 v 9
ZA1 ZA1 8.8412 1 0 0 0 10 0 -1 -1 v 18
ZA1 ZA1 6.5787 1 0 0 0 5 0 0 1 v 18
#End of data_0-TOPOS_CIZXEQ_wlk;5/4/h38;sqc1564