1-(4-Methylbenzoyl)-3-{2-[3-(4-methylbenzoyl)thioureido]phenyl}thiourea
Osman, Uwaisulqarni M.; Yamin, Bohari M.; Acta Crystallographica Section E 67 (2011) o2583–; doi:10.1107/S1600536811035586

data_2232046
_publ_section_title
;
 1-(4-Methylbenzoyl)-3-{2-[3-(4-methylbenzoyl)thioureido]phenyl}thiourea
;
_journal_coeditor_code           RZ2633
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2583
_journal_paper_doi               10.1107/S1600536811035586
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C24 H22 N4 O2 S2'
_chemical_formula_moiety         'C24 H22 N4 O2 S2'
_chemical_formula_sum            'C24 H22 N4 O2 S2'
_chemical_formula_weight         462.58
_chemical_melting_point_gt       475.4
_chemical_melting_point_lt       476.6
_chemical_name_common
;
1,2-Bis(N'-4-methylbenzoylthioureido)benzene
;
_chemical_name_systematic
;
1-(4-Methylbenzoyl)-3-{2-[3-(4-methylbenzoyl)thioureido]phenyl}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                96.414(5)
_cell_angle_beta                 99.066(6)
_cell_angle_gamma                94.085(6)
_cell_formula_units_Z            2
_cell_length_a                   7.1565(18)
_cell_length_b                   11.394(3)
_cell_length_c                   14.332(4)
_cell_measurement_reflns_used    1550
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      26.0
_cell_measurement_theta_min      1.8
_cell_volume                     1142.1(5)
_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  0.0531
_diffrn_reflns_av_sigmaI/netI    0.0649
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            13125
_diffrn_reflns_theta_full        26.0
_diffrn_reflns_theta_max         26.0
_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    0.262
_exptl_absorpt_correction_T_max  0.984
_exptl_absorpt_correction_T_min  0.880
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.345
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       slab
_exptl_crystal_F_000             484
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.32
_refine_diff_density_min         -0.19
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.02
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     294
_refine_ls_number_reflns         4472
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.02
_refine_ls_R_factor_all          0.1128
_refine_ls_R_factor_gt           0.0637
_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^)+(0.0601P)^2^+0.1876P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1250
_refine_ls_wR_factor_ref         0.1426
_reflns_number_gt                2810
_reflns_number_total             4472
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            rz2633.cif
_cod_data_source_block           I
_cod_database_code               2232046
_cod_database_fobs_code          2232046