3-(2,3-Dihydro-1,5-dimethyl-3-oxo-2-phenylpyrazol-4-ylimino)-4,4,4-trifluoro-1-(2-thienyl)butane-1,2-dione
Jin-Ling Wang; Ming Yu; Xiu-Mei Su; Fang-Ming Miao; Acta Crystallographica Section E 58 (2002) o385–o387; doi:10.1107/S1600536802004233

data_2201120
_publ_section_title
3-(2,3-Dihydro-1,5-dimethyl-3-oxo-2-phenylpyrazol-4-ylimino)-4,4,4-trifluoro-1-(2-thienyl)butane-1,2-dione
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o385
_journal_page_last               o387
_journal_paper_doi               10.1107/S1600536802004233
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac          'C19 H14 F3 N3 O3 S1'
_chemical_formula_moiety         'C19 H14 F3 N3 O3 S1'
_chemical_formula_structural     'C19 H14 F3 N3 O3 S1'
_chemical_formula_sum            'C19 H14 F3 N3 O3 S'
_chemical_formula_weight         421.39
_chemical_name_systematic
;
3-(2,3-Dihydro-1,5-dimethyl-3-oxo-2-phenylpyrazol-4-ylimino)-4,4,4-trifluoro-
1-(2-thienyl)butane-1,2-dione
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 96.822(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.964(3)
_cell_length_b                   12.570(3)
_cell_length_c                   13.840(4)
_cell_measurement_reflns_used    2901
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.08
_cell_measurement_theta_min      1.69
_cell_volume                     1893.9(9)
_computing_cell_refinement       'SAINT (Bruker,1999)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'ORTEPIII (Burnett & Johnson, 1996)'
_computing_publication_material  'WINGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0251
_diffrn_reflns_av_sigmaI/netI    0.0281
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            7715
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         1.87
_diffrn_standards_decay_%        <0.1
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.226
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.478
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             864
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.203
_refine_diff_density_min         -0.373
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     293
_refine_ls_number_reflns         3338
_refine_ls_number_restraints     347
_refine_ls_restrained_S_all      0.981
_refine_ls_R_factor_all          0.0610
_refine_ls_R_factor_gt           0.0417
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0559P)^2^+0.7204P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1039
_refine_ls_wR_factor_ref         0.1166
_reflns_number_gt                2467
_reflns_number_total             3338
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            dn6020.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_geom_bond_publ_flag' value 'YES' changed to 'yes' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (22 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'YES' changed to 'yes' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (22
times).

'_geom_angle_publ_flag' value 'YES' changed to 'yes'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (32
times).

'_geom_torsion_publ_flag' value 'YES' changed to 'yes'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (4
times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C19 H14 F3 N3 O3 S1'
_cod_database_code               2201120
_cod_database_fobs_code          2201120