1-(4-Bromophenyl)-1-(4-nitrobenzoyl)thiourea
Saeed, Sohail; Rashid, Naghmana; Tahir, Arifa; Jones, Peter G.; Acta Crystallographica Section E 65 (2009) o1870–o1871; doi:10.1107/S1600536809025884

data_2222756
_publ_section_title
;
 1-(4-Bromophenyl)-1-(4-nitrobenzoyl)thiourea
;
_journal_coeditor_code           IM2125
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1870
_journal_page_last               o1871
_journal_paper_doi               10.1107/S1600536809025884
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C14 H10 Br N3 O3 S'
_chemical_formula_moiety         'C14 H10 Br N3 O3 S'
_chemical_formula_sum            'C14 H10 Br N3 O3 S'
_chemical_formula_weight         380.22
_chemical_melting_point          454
_chemical_name_systematic
;
1-(4-Bromophenyl)-1-(4-nitrobenzoyl)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                87.386(5)
_cell_angle_beta                 75.044(4)
_cell_angle_gamma                87.511(4)
_cell_formula_units_Z            2
_cell_length_a                   7.0112(3)
_cell_length_b                   8.9697(5)
_cell_length_c                   11.9693(6)
_cell_measurement_reflns_used    13461
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      31.6702
_cell_measurement_theta_min      2.2680
_cell_volume                     726.08(6)
_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 16.1419
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur Eos'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0254
_diffrn_reflns_av_sigmaI/netI    0.0279
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            24890
_diffrn_reflns_theta_full        30.03
_diffrn_reflns_theta_max         30.03
_diffrn_reflns_theta_min         2.27
_exptl_absorpt_coefficient_mu    2.990
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.94542
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis Pro; Oxford Diffraction, 2009)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.739
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             380
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.814
_refine_diff_density_min         -0.795
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.964
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     207
_refine_ls_number_reflns         4234
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.965
_refine_ls_R_factor_all          0.0291
_refine_ls_R_factor_gt           0.0220
_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^)+(0.0305P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0506
_refine_ls_wR_factor_ref         0.0513
_reflns_number_gt                3438
_reflns_number_total             4234
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            im2125.cif
_cod_data_source_block           I
_cod_database_code               2222756
_cod_database_fobs_code          2222756