1,2-Bis(<i>N</i>'-benzoylthioureido)benzene
Thiam, Elhadj Ibrahima; Diop, Mayoro; Gaye, Mohamed; Sall, Abdou Salam; Barry, Aliou Hamady; Acta Crystallographica Section E 64 (2008) o776–; doi:10.1107/S1600536808008374

data_2218282
_publ_section_title
;
 1,2-Bis(<i>N</i>'-benzoylthioureido)benzene
;
_journal_coeditor_code           WW2115
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o776
_journal_paper_doi               10.1107/S1600536808008374
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'C22 H18 N4 O2 S2'
_chemical_formula_moiety         'C22 H18 N4 O2 S2'
_chemical_formula_sum            'C22 H18 N4 O2 S2'
_chemical_formula_weight         434.52
_chemical_name_systematic
;
1,2-Bis(<i>N</i>'-benzoylthioureido)benzene
;
_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           SHELXL97
_cell_angle_alpha                77.88(5)
_cell_angle_beta                 86.96(5)
_cell_angle_gamma                77.91(5)
_cell_formula_units_Z            2
_cell_length_a                   7.1790(10)
_cell_length_b                   12.064(2)
_cell_length_c                   12.476(2)
_cell_measurement_reflns_used    6418
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      0.998
_cell_volume                     1033.0(4)
_computing_cell_refinement       'DENZO (Nonius, 1998)'
_computing_data_collection       'COLLECT (Nonius, 1998)'
_computing_data_reduction        'DENZO (Nonius, 1998)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0465
_diffrn_reflns_av_sigmaI/netI    0.0534
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            12922
_diffrn_reflns_theta_full        27.44
_diffrn_reflns_theta_max         27.44
_diffrn_reflns_theta_min         3.07
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.285
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.397
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             452
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.174
_refine_diff_density_min         -0.238
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     271
_refine_ls_number_reflns         4671
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0774
_refine_ls_R_factor_gt           0.0466
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.048P)^2^+0.1332P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1065
_refine_ls_wR_factor_ref         0.1176
_reflns_number_gt                3234
_reflns_number_total             4671
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ww2115.cif
_cod_data_source_block           I
_cod_original_cell_volume        1032.9(3)
_cod_database_code               2218282
_cod_database_fobs_code          2218282