1-(4-Bromophenyl)-3-(3-chloropropanoyl)thiourea
Abosadiya, Hamza M.; Hasbullah, Siti Aishah; Yamin, Bohari M.; Fadzil, Adibatul H.; Acta Crystallographica Section E 70 (2014) o685–; doi:10.1107/S1600536814011209

data_2239586
_publ_section_title
;
 1-(4-Bromophenyl)-3-(3-chloropropanoyl)thiourea
;
_journal_coeditor_code           RK2427
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o685
_journal_paper_doi               10.1107/S1600536814011209
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          'C10 H10 Br Cl N2 O S'
_chemical_formula_moiety         'C10 H10 Br Cl N2 O S'
_chemical_formula_sum            'C10 H10 Br Cl N2 O S'
_chemical_formula_weight         321.62
_chemical_name_systematic
;
1-(4-Bromophenyl)-3-(3-chloropropanoyl)thiourea
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                91.209(2)
_cell_angle_beta                 96.417(2)
_cell_angle_gamma                92.731(2)
_cell_formula_units_Z            2
_cell_length_a                   5.3899(4)
_cell_length_b                   8.3705(5)
_cell_length_c                   13.7369(8)
_cell_measurement_reflns_used    7910
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.9
_cell_measurement_theta_min      2.9
_cell_volume                     614.96(7)
_computing_cell_refinement       '<i>SAINT</i> (Bruker, 2009)'
_computing_data_collection       '<i>SMART</i> (Bruker, 2009)'
_computing_data_reduction        '<i>SAINT</i> (Bruker, 2009)'
_computing_molecular_graphics    '<i>SHELXTL</i> (Sheldrick, 2008)'
_computing_publication_material
'SHELXTL (Sheldrick, 2008) and PLATON (Spek, 2009)'
_computing_structure_refinement  '<i>SHELXL97</i> (Sheldrick, 2008)'
_computing_structure_solution    '<i>SHELXS97</i> (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 83.66
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       '\w scans'
_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  0.1288
_diffrn_reflns_av_sigmaI/netI    0.0579
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            11958
_diffrn_reflns_theta_full        25.99
_diffrn_reflns_theta_max         25.99
_diffrn_reflns_theta_min         2.99
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.709
_exptl_absorpt_correction_T_max  0.6062
_exptl_absorpt_correction_T_min  0.2803
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Bruker, 2009)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.737
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             320
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.437
_refine_diff_density_min         -0.674
_refine_ls_extinction_coef       0.067(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     '<i>SHELXL97</i> (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.109
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     154
_refine_ls_number_reflns         2405
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.108
_refine_ls_R_factor_all          0.0534
_refine_ls_R_factor_gt           0.0427
_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^)+(0.0381P)^2^+0.5365P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0996
_refine_ls_wR_factor_ref         0.1106
_reflns_number_gt                2053
_reflns_number_total             2405
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            rk2427sup1.cif
_cod_data_source_block           I
_cod_database_code               2239586
_cod_database_fobs_code          2239586