1-(3-Chlorobenzoyl)-3-[3-(trifluoromethyl)phenyl]thiourea
Khawar Rauf, M.; Badshah, Amin; Flörke, Ulrich; Acta Crystallographica Section E 62 (2006) o3823–o3825; doi:10.1107/S1600536806031023

data_2210040
_publ_section_title
;
 1-(3-Chlorobenzoyl)-3-[3-(trifluoromethyl)phenyl]thiourea
;
_journal_coeditor_code           AC2032
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3823
_journal_page_last               o3825
_journal_paper_doi               10.1107/S1600536806031023
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C15 H10 Cl F3 N2 O S'
_chemical_formula_moiety         'C15 H10 Cl F3 N2 O S'
_chemical_formula_sum            'C15 H10 Cl F3 N2 O S'
_chemical_formula_weight         358.76
_chemical_name_common
1-(3-Chlorobenzoyl)-3-[3-(trifluoromethyl)phenyl]thiourea
_chemical_name_systematic
;
1-(3-Chlorobenzoyl)-3-[3-(trifluoromethyl)phenyl]thiourea
;
_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   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 94.066(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.249(4)
_cell_length_b                   6.5459(16)
_cell_length_c                   14.643(4)
_cell_measurement_reflns_used    1265
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      25.61
_cell_measurement_theta_min      2.68
_cell_volume                     1458.0(7)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 2002)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0944
_diffrn_reflns_av_sigmaI/netI    0.1350
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            9777
_diffrn_reflns_theta_full        27.87
_diffrn_reflns_theta_max         27.87
_diffrn_reflns_theta_min         1.34
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  420
_diffrn_standards_number         1252
_exptl_absorpt_coefficient_mu    0.443
_exptl_absorpt_correction_T_max  0.9868
_exptl_absorpt_correction_T_min  0.8155
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2002)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.634
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             728
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.936
_refine_diff_density_min         -0.569
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.890
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     208
_refine_ls_number_reflns         3468
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.890
_refine_ls_R_factor_all          0.1096
_refine_ls_R_factor_gt           0.0568
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0464P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1083
_refine_ls_wR_factor_ref         0.1205
_reflns_number_gt                1968
_reflns_number_total             3468
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ac2032.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

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

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        1457.9(7)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2210040
_cod_database_fobs_code          2210040