1-[(Phenyl)(<i>p</i>-tolylimino)methyl]-3-(<i>o</i>-tolyl)thiourea
Hong-Guang Song; Zhi-Yong Xing; Wen-Qin Zhang; Acta Crystallographica Section E 63 (2007) o262–o263; doi:10.1107/S1600536806052986

data_2211752
_publ_section_title
;
 1-[(Phenyl)(<i>p</i>-tolylimino)methyl]-3-(<i>o</i>-tolyl)thiourea
;
_journal_coeditor_code           CF2071
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o262
_journal_page_last               o263
_journal_paper_doi               10.1107/S1600536806052986
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C22 H21 N3 S'
_chemical_formula_moiety         'C22 H21 N3 S'
_chemical_formula_sum            'C22 H21 N3 S'
_chemical_formula_weight         359.48
_chemical_melting_point          398
_chemical_name_systematic
;
1-[(Phenyl)(p-tolylimino)methyl]-3-(o-tolyl)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
_cell_angle_alpha                76.521(13)
_cell_angle_beta                 65.832(11)
_cell_angle_gamma                88.294(16)
_cell_formula_units_Z            2
_cell_length_a                   10.085(3)
_cell_length_b                   10.288(3)
_cell_length_c                   10.301(3)
_cell_measurement_reflns_used    2801
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      27.9
_cell_measurement_theta_min      2.0
_cell_volume                     945.6(5)
_computing_cell_refinement       CrystalClear
_computing_data_collection
;
CrystalClear (Molecular Structure Corporation & Rigaku, 1999)
;
_computing_data_reduction
;
CrystalStructure (Rigaku/MSC, 2005)
;
_computing_molecular_graphics    'SHELXTL (Bruker, 1997)'
_computing_publication_material  CrystalStructure
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      113(2)
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  confocal
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0377
_diffrn_reflns_av_sigmaI/netI    0.0527
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_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            11995
_diffrn_reflns_theta_full        27.88
_diffrn_reflns_theta_max         27.88
_diffrn_reflns_theta_min         2.04
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.181
_exptl_absorpt_correction_T_max  0.975
_exptl_absorpt_correction_T_min  0.958
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Jacobson, 1998)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.263
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             380
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.310
_refine_diff_density_min         -0.338
_refine_ls_extinction_coef       0.029(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     247
_refine_ls_number_reflns         4500
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0617
_refine_ls_R_factor_gt           0.0430
_refine_ls_shift/su_max          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^)+(0.0789P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1026
_refine_ls_wR_factor_ref         0.1123
_reflns_number_gt                3237
_reflns_number_total             4500
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cf2071.cif
_cod_data_source_block           I
_cod_database_code               2211752
_cod_database_fobs_code          2211752