<i>N</i>,<i>N</i>'-Diphenylthiourea acetone monosolvate
Okuniewski, Andrzej; Chojnacki, Jaroslaw; Becker, Barbara; Acta Crystallographica Section E 67 (2011) o55–; doi:10.1107/S1600536810050300

data_2228825
_publ_section_title
;
 <i>N</i>,<i>N</i>'-Diphenylthiourea acetone monosolvate
;
_journal_coeditor_code           NG5077
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o55
_journal_paper_doi               10.1107/S1600536810050300
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C13 H12 N2 S, C3 H6 O'
_chemical_formula_moiety         'C13 H12 N2 S, C3 H6 O'
_chemical_formula_sum            'C16 H18 N2 O S'
_chemical_formula_weight         286.38
_chemical_melting_point          154.0(10)
_chemical_name_systematic
;
<i>N</i>,<i>N</i>'-Diphenylthiourea acetone monosolvate
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   17.1797(6)
_cell_length_b                   10.0736(4)
_cell_length_c                   17.4700(7)
_cell_measurement_reflns_used    3367
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.6477
_cell_measurement_theta_min      2.3307
_cell_volume                     3023.4(2)
_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    '<i>OLEX2</i> (Dolomanov <i>et al.</i>, 2009)'
_computing_publication_material
;
<i>WinGX</i> (Farrugia, 1999) and <i>PLATON</i> (Spek, 2009)
;
_computing_structure_refinement  '<i>SHELXL97</i> (Sheldrick, 2008)'
_computing_structure_solution    '<i>SHELXS97</i> (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 8.1883
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur Sapphire2'
_diffrn_measurement_method       '\w scans'
_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  0.0248
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            7549
_diffrn_reflns_theta_full        27
_diffrn_reflns_theta_max         27
_diffrn_reflns_theta_min         2.62
_exptl_absorpt_coefficient_mu    0.211
_exptl_absorpt_correction_T_max  0.819
_exptl_absorpt_correction_T_min  0.777
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
(CrysAlis PRO; Oxford Diffraction, 2009)
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_density_diffrn    1.258
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1216
_exptl_crystal_size_max          0.4609
_exptl_crystal_size_mid          0.4133
_exptl_crystal_size_min          0.266
_refine_diff_density_max         0.316
_refine_diff_density_min         -0.207
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.939
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     191
_refine_ls_number_reflns         3245
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.939
_refine_ls_R_factor_all          0.0606
_refine_ls_R_factor_gt           0.0387
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0540P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0877
_refine_ls_wR_factor_ref         0.0924
_reflns_number_gt                2278
_reflns_number_total             3245
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ng5077.cif
_cod_data_source_block           I
_cod_database_code               2228825
_cod_database_fobs_code          2228825