1-(4-Bromophenyl)-3-(2-thienylcarbonyl)thiourea
Saeed, Sohail; Rashid, Naghmana; Hussain, Rizwan; Jones, Peter G.; Acta Crystallographica Section E 65 (2009) o2568–o2569; doi:10.1107/S1600536809038537

data_2223439
_publ_section_title
;
 1-(4-Bromophenyl)-3-(2-thienylcarbonyl)thiourea
;
_journal_coeditor_code           IM2139
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2568
_journal_page_last               o2569
_journal_paper_doi               10.1107/S1600536809038537
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C12 H9 Br N2 O S2'
_chemical_formula_moiety         'C12 H9 Br N2 O S2'
_chemical_formula_sum            'C12 H9 Br N2 O S2'
_chemical_formula_weight         341.24
_chemical_melting_point          389
_chemical_name_systematic
;
1-(4-Bromophenyl)-3-(2-thienylcarbonyl)thiourea
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 90.412(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.1483(6)
_cell_length_b                   4.4263(2)
_cell_length_c                   22.6710(10)
_cell_measurement_reflns_used    12273
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      75.7362
_cell_measurement_theta_min      3.3546
_cell_volume                     1319.38(10)
_computing_cell_refinement
;
CrysAlis Pro (Oxford Diffraction, 2009)
;
_computing_data_collection
;
CrysAlis Pro (Oxford Diffraction, 2009)
;
_computing_data_reduction
;
CrysAlis Pro (Oxford Diffraction, 2009)
;
_computing_molecular_graphics    'XP (Siemens, 1994)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.3543
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur Nova A'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'Nova (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0401
_diffrn_reflns_av_sigmaI/netI    0.0176
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            20285
_diffrn_reflns_theta_full        72.50
_diffrn_reflns_theta_max         75.87
_diffrn_reflns_theta_min         3.87
_exptl_absorpt_coefficient_mu    7.117
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.55779
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis Pro; Oxford Diffraction, 2009)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.718
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             680
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.419
_refine_diff_density_min         -0.360
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     171
_refine_ls_number_reflns         2712
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0288
_refine_ls_R_factor_gt           0.0251
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0399P)^2^+0.686P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0653
_refine_ls_wR_factor_ref         0.0669
_reflns_number_gt                2438
_reflns_number_total             2712
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            im2139.cif
_cod_data_source_block           I
_cod_original_cell_volume        1319.40(10)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2223439
_cod_database_fobs_code          2223439