data_0-TOPOS_RODVUD_sne;6/3/t32;sqc912
_database_code_CSD                  RODVUD
_audit_creation_date                12/23/2020
_audit_creation_method              ToposPro
_chemical_formula_structural        sne;6/3/t32;sqc912
_chemical_name_systematic
;
1-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)-2,2,2-trifluoroethanone. 
;
_chemical_formula_sum               ZA0
_citation_journal_abbrev            SYNTHESIS
_citation_year                      2014
_citation_journal_volume            46
_citation_page_first                1254
_citation_special_details
;
File: search24.cif. 
CENTAT: Sc1
SIMPLIG: ZA=Sc
SIMPPAR: METH=Stan
d; INTRA=V| 
;
loop_
_publ_author_name
'Yarmoliuk D.V.'
'Arkhipov V.V.'
'Stambirskyi M.V.'
'Dmytriv Y.V.'
'Shishkin O.V.'
'Tolmachev A.A.'
'Mykhailiuk P.K.'
_cell_length_a                      25.174
_cell_length_b                      25.175
_cell_length_c                      8.123
_cell_angle_alpha                   90
_cell_angle_beta                    90
_cell_angle_gamma                   90
_cell_volume                        5147.995
_cell_formula_units_Z               16
_symmetry_space_group_name_H-M      'F d d 2'
_symmetry_Int_Tables_number         43
_refine_ls_R_factor_all             0
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,z
3 1/4-x,1/4+y,1/4+z
4 1/4+x,1/4-y,1/4+z
5 x,1/2+y,1/2+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
9 1/2-x,-y,1/2+z
10 1/2-x,1/2-y,z
11 1/4-x,3/4+y,3/4+z
12 3/4-x,1/4+y,3/4+z
13 3/4-x,3/4+y,1/4+z
14 1/4+x,3/4-y,3/4+z
15 3/4+x,1/4-y,3/4+z
16 3/4+x,3/4-y,1/4+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 16 0.52675 0.30891 0.35686 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 7.4030 1 0 0 0 16 -1 0 0 v 16
ZA1 ZA1 5.2065 1 0 0 0 8 1 0 0 v 16
ZA1 ZA1 8.2587 1 0 0 0 11 1 -1 -1 v 16
#End of data_0-TOPOS_RODVUD_sne;6/3/t32;sqc912