<i>N</i>-(4-Chlorobenzoyl)-<i>N</i>'-(3-fluorophenyl)thiourea
Othman, Nur Eliyanti A.; Tahir, M. Ibrahim M.; Yamin, Bohari M.; Acta Crystallographica Section E 66 (2010) o2241–; doi:10.1107/S1600536810030965

data_2227372
_publ_section_title
;
 <i>N</i>-(4-Chlorobenzoyl)-<i>N</i>'-(3-fluorophenyl)thiourea
;
_journal_coeditor_code           DN2588
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2241
_journal_paper_doi               10.1107/S1600536810030965
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C14 H10 Cl F N2 O S'
_chemical_formula_moiety         'C14 H10 Cl F N2 O S'
_chemical_formula_sum            'C14 H10 Cl F N2 O S'
_chemical_formula_weight         308.75
_chemical_melting_point          459
_chemical_name_systematic
;
<i>N</i>-(4-Chlorobenzoyl)-<i>N</i>'-(3-fluorophenyl)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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 92.448(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.57780(10)
_cell_length_b                   11.7584(2)
_cell_length_c                   13.4069(2)
_cell_measurement_reflns_used    24507
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      72.71
_cell_measurement_theta_min      5.00
_cell_volume                     1351.00(3)
_computing_cell_refinement       'CrysAlis Pro (Oxford Diffraction, 2010)'
_computing_data_collection       'CrysAlis Pro (Oxford Diffraction, 2010)'
_computing_data_reduction        'CrysAlis Pro (Oxford Diffraction, 2010)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
;
SHELXTL (Sheldrick, 2008), PARST (Nardelli, 1995) and PLATON
(Spek, 2009)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.1952
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measured_fraction_theta_max 0.99
_diffrn_measurement_device_type
;
Oxford Diffraction Xcalibur Eos Gemini
;
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0267
_diffrn_reflns_av_sigmaI/netI    0.0085
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            33403
_diffrn_reflns_theta_full        72.7
_diffrn_reflns_theta_max         72.71
_diffrn_reflns_theta_min         5.00
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.033
_exptl_absorpt_correction_T_max  0.4321
_exptl_absorpt_correction_T_min  0.2376
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis Pro; Oxford Diffraction, 2010)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.518
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             632
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.31
_refine_diff_density_min         -0.27
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     181
_refine_ls_number_reflns         2685
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0329
_refine_ls_R_factor_gt           0.0324
_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^)+(0.0565P)^2^+0.5662P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0899
_refine_ls_wR_factor_ref         0.0904
_reflns_number_gt                2628
_reflns_number_total             2685
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            dn2588.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2227372
_cod_database_fobs_code          2227372