1-(<i>o</i>-Tolyl)thiourea
Corrêa, Rodrigo S.; Ribeiro, Leandro; Ellena, Javier; Estévez-Hernández, Osvaldo; Duque, Julio; Acta Crystallographica Section E 64 (2008) o1670–o1671; doi:10.1107/S1600536808024161

data_2219316
_publ_section_title
;
 1-(<i>o</i>-Tolyl)thiourea
;
_journal_coeditor_code           FB2105
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1670
_journal_page_last               o1671
_journal_paper_doi               10.1107/S1600536808024161
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'C8 H10 N2 S'
_chemical_formula_moiety         'C8 H10 N2 S'
_chemical_formula_sum            'C8 H10 N2 S'
_chemical_formula_weight         166.25
_chemical_name_systematic
;
1-(<i>o</i>-Tolyl)thiourea
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90.828(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   15.1323(3)
_cell_length_b                   7.7965(2)
_cell_length_c                   15.3222(4)
_cell_measurement_reflns_used    15611
_cell_measurement_temperature    294
_cell_measurement_theta_max      26.733
_cell_measurement_theta_min      2.91
_cell_volume                     1807.51(8)
_computing_cell_refinement       'SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 2000)'
_computing_data_reduction
'DENZO (Otwinowski & Minor, 1997) and SCALEPACK'
_computing_molecular_graphics
'ORTEP-3 for Windows (Farrugia, 1997) and Mercury (Macrae <i>et al.</i>, 2006)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '\f scans and \w scans winth \k offsets'
_diffrn_radiation_monochromator  'horizontally mounted graphite crystal'
_diffrn_radiation_source         'fine-focus sealed tube Enraf Nonius FR590'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0307
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            6748
_diffrn_reflns_theta_full        26.77
_diffrn_reflns_theta_max         26.77
_diffrn_reflns_theta_min         3.76
_exptl_absorpt_coefficient_mu    0.296
_exptl_absorpt_correction_T_max  0.991
_exptl_absorpt_correction_T_min  0.973
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   '(Coppens <i>et al.</i>,  1965)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.222
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             704
_exptl_crystal_size_max          0.311
_exptl_crystal_size_mid          0.223
_exptl_crystal_size_min          0.095
_refine_diff_density_max         0.189
_refine_diff_density_min         -0.207
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    40
_refine_ls_number_parameters     101
_refine_ls_number_reflns         1914
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_gt           0.0457
_refine_ls_shift/su_max          0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0896P)^2^+0.2205P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1401
_reflns_number_gt                1438
_reflns_number_total             1914
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fb2105.cif
_cod_data_source_block           I
_cod_original_cell_volume        1807.61(8)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2219316
_cod_database_fobs_code          2219316