1,3-Di-<i>n</i>-butylthiourea
Okuniewski, Andrzej; Dabrowska, Agnieszka; Chojnacki, Jaroslaw; Acta Crystallographica Section E 67 (2011) o925–; doi:10.1107/S1600536811009743

data_2229833
_publ_section_title
;
 1,3-Di-<i>n</i>-butylthiourea
;
_journal_coeditor_code           SI2344
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o925
_journal_paper_doi               10.1107/S1600536811009743
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C9 H20 N2 S'
_chemical_formula_moiety         'C9 H20 N2 S'
_chemical_formula_sum            'C9 H20 N2 S'
_chemical_formula_weight         188.33
_chemical_melting_point          336.0(10)
_chemical_name_systematic
;
1,3-Di-<i>n</i>-butylthiourea
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 90.476(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.6395(6)
_cell_length_b                   10.0836(6)
_cell_length_c                   9.0128(5)
_cell_measurement_reflns_used    2942
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      28.6338
_cell_measurement_theta_min      2.5788
_cell_volume                     1148.66(11)
_computing_cell_refinement
'<i>CrysAlis PRO</i> (Oxford Diffraction, 2010)'
_computing_data_collection
'<i>CrysAlis PRO</i> (Oxford Diffraction, 2010)'
_computing_data_reduction
'<i>CrysAlis PRO</i> (Oxford Diffraction, 2010)'
_computing_molecular_graphics
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>, 2009) and <i>Mercury</i>
(Macrae <i>et al.</i>, 2008)
;
_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      120(2)
_diffrn_detector_area_resol_mean 8.1883
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur Sapphire2'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoKa
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0384
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            5268
_diffrn_reflns_theta_full        26
_diffrn_reflns_theta_max         26
_diffrn_reflns_theta_min         2.58
_exptl_absorpt_coefficient_mu    0.239
_exptl_absorpt_correction_T_max  0.978
_exptl_absorpt_correction_T_min  0.94
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
'[CrysAlis PRO (Oxford Diffraction, 2010; based on Clark & Reid, 1995)]'
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_density_diffrn    1.089
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             416
_exptl_crystal_size_max          0.4759
_exptl_crystal_size_mid          0.2847
_exptl_crystal_size_min          0.0876
_refine_diff_density_max         0.451
_refine_diff_density_min         -0.271
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.969
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     119
_refine_ls_number_reflns         2247
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.969
_refine_ls_R_factor_all          0.0657
_refine_ls_R_factor_gt           0.0464
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0753P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1097
_refine_ls_wR_factor_ref         0.1163
_reflns_number_gt                1656
_reflns_number_total             2247
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            si2344.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2229833
_cod_database_fobs_code          2229833