1-(2-Bromo-4-chlorophenyl)-3,3-dimethylthiourea
El-Hiti, Gamal A.; Smith, Keith; Hegazy, Amany S.; Alotaibi, Mohammad Hayal; Kariuki, Benson M.; Acta Crystallographica Section E 70 (2014) o704–; doi:10.1107/S1600536814011350

data_2239599
_publ_section_title
;
 1-(2-Bromo-4-chlorophenyl)-3,3-dimethylthiourea
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o704
_journal_paper_doi               10.1107/S1600536814011350
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          'C9 H10 Br Cl N2 S'
_chemical_formula_moiety         'C9 H10 Br Cl N2 S'
_chemical_formula_sum            'C9 H10 Br Cl N2 S'
_chemical_formula_weight         293.61
_chemical_name_systematic
;
1-(2-Bromo-4-chlorophenyl)-3,3-dimethylthiourea
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 115.386(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.1369(3)
_cell_length_b                   7.9431(2)
_cell_length_c                   13.2230(4)
_cell_measurement_reflns_used    2078
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      75.515
_cell_measurement_theta_min      4.142
_cell_volume                     1151.67(6)
_computing_cell_refinement
;
CrysAlis PRO (Agilent, 2014)
;
_computing_data_collection
;
CrysAlis PRO (Agilent, 2014)
;
_computing_data_reduction
;
CrysAlis PRO (Agilent, 2014)
;
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 2012)'
_computing_publication_material
;
WinGX (Farrugia, 2012)
;
_computing_structure_refinement  'SHELXL2013 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS2013 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device_type  'Agilent SuperNova (Dual, Cu at zero, Atlas)'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0149
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            4291
_diffrn_reflns_theta_full        67.680
_diffrn_reflns_theta_max         73.515
_diffrn_reflns_theta_min         4.142
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    8.395
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.58010
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Agilent, 2014)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.693
_exptl_crystal_description       plate
_exptl_crystal_F_000             584
_exptl_crystal_size_max          0.283
_exptl_crystal_size_mid          0.204
_exptl_crystal_size_min          0.093
_refine_diff_density_max         0.334
_refine_diff_density_min         -0.388
_refine_ls_extinction_coef       0.0048(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL2013 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     130
_refine_ls_number_reflns         2245
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0304
_refine_ls_R_factor_gt           0.0279
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0429P)^2^+0.4682P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0752
_refine_ls_wR_factor_ref         0.0771
_reflns_number_gt                2078
_reflns_number_total             2245
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cv5457sup1.cif
_cod_data_source_block           I
_cod_database_code               2239599
_cod_database_fobs_code          2239599
_shelx_estimated_absorpt_t_min   0.200
_shelx_estimated_absorpt_t_max   0.509
_shelx_hkl_checksum              62719
_shelx_res_checksum              13363
_shelxl_version_number           .2013