1,2-Bis(<i>N</i>'-benzoylthioureido)-4-chlorobenzene
Yamin, Bohari M.; Osman, Uwaisulqarni M.; Acta Crystallographica Section E 67 (2011) o1286–; doi:10.1107/S1600536811014954

data_2230303
_publ_section_title
;
 1,2-Bis(<i>N</i>'-benzoylthioureido)-4-chlorobenzene
;
_journal_coeditor_code           FF2008
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1286
_journal_paper_doi               10.1107/S1600536811014954
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C22 H17 Cl N4 O2 S2'
_chemical_formula_moiety         'C22 H17 Cl N4 O2 S2'
_chemical_formula_sum            'C22 H17 Cl N4 O2 S2'
_chemical_formula_weight         468.97
_chemical_melting_point_gt       458.5
_chemical_melting_point_lt       459.5
_chemical_name_common
;
1,2-Bis(<i>N</i>'-benzoylthioureido)-4-chlorobenzene
;
_chemical_name_systematic
;
1-Benzoyl-3-[2-(<i>N</i>'-benzoylthioureido)-5-chlorophenyl]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                84.443(8)
_cell_angle_beta                 68.706(8)
_cell_angle_gamma                86.551(9)
_cell_formula_units_Z            2
_cell_length_a                   9.637(4)
_cell_length_b                   10.820(4)
_cell_length_c                   11.370(4)
_cell_measurement_reflns_used    2481
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.5
_cell_measurement_theta_min      1.8
_cell_volume                     1099.0(7)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
;
SHELXTL (Sheldrick, 2008), PARST (Nardelli, 1995) and PLATON
(Spek, 2009)
;
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 83.66
_diffrn_measured_fraction_theta_full 1.00
_diffrn_measured_fraction_theta_max 1.00
_diffrn_measurement_device_type
;
Bruker SMART APEX CCD area-detector
;
_diffrn_measurement_method       \w
_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  0.0417
_diffrn_reflns_av_sigmaI/netI    0.0447
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            12132
_diffrn_reflns_theta_full        25.5
_diffrn_reflns_theta_max         25.5
_diffrn_reflns_theta_min         1.8
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.391
_exptl_absorpt_correction_T_max  0.965
_exptl_absorpt_correction_T_min  0.928
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.417
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             484
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.79
_refine_diff_density_min         -0.30
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.08
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     280
_refine_ls_number_reflns         4083
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.08
_refine_ls_R_factor_all          0.0886
_refine_ls_R_factor_gt           0.066
_refine_ls_shift/su_max_lt       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^)+(0.0812P)^2^+0.6319P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.160
_refine_ls_wR_factor_ref         0.173
_reflns_number_gt                3107
_reflns_number_total             4083
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ff2008.cif
_cod_data_source_block           I
_cod_original_cell_volume        1099.1(7)
_cod_database_code               2230303
_cod_database_fobs_code          2230303