<i>N</i>,<i>N</i>'-(Propane-1,3-diyl)dibenzothioamide
Nagasawa, Masayuki; Sasanuma, Yuji; Masu, Hyuma; Acta Crystallographica Section E 70 (2014) o639–; doi:10.1107/S160053681400974X

data_2239545
_publ_section_title
;
 <i>N</i>,<i>N</i>'-(Propane-1,3-diyl)dibenzothioamide
;
_journal_coeditor_code           BV2233
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o639
_journal_paper_doi               10.1107/S160053681400974X
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          'C17 H18 N2 S2'
_chemical_formula_moiety         'C17 H18 N2 S2'
_chemical_formula_sum            'C17 H18 N2 S2'
_chemical_formula_weight         314.45
_chemical_name_common            3DBNS
_chemical_name_systematic
;
<i>N</i>,<i>N</i>'-(Propane-1,3-diyl)dibenzothioamide
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_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                   8.36521(9)
_cell_length_b                   14.13395(14)
_cell_length_c                   26.9223(3)
_cell_measurement_temperature    223
_cell_volume                     3183.12(6)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'Mercury (Macrae <i>et al.</i>, 2006)'
_computing_publication_material  'SHELXL2013 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL2013 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS2013 (Sheldrick, 2008)'
_diffrn_ambient_temperature      223
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker APEXII Ultra CCD area-detector'
_diffrn_measurement_method       'Phi and Omega scans'
_diffrn_radiation_monochromator  'Bruker Helios multilayer mirror'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0180
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            12276
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.272
_diffrn_reflns_theta_min         3.28
_exptl_absorpt_coefficient_mu    2.972
_exptl_absorpt_correction_T_max  0.76
_exptl_absorpt_correction_T_min  0.47
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.312
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1328
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.262
_refine_diff_density_min         -0.312
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     190
_refine_ls_number_reflns         2882
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0327
_refine_ls_R_factor_gt           0.0316
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0498P)^2^+1.0464P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0843
_refine_ls_wR_factor_ref         0.0853
_reflns_number_gt                2736
_reflns_number_total             2882
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bv2233sup1.cif
_cod_data_source_block           I
_cod_database_code               2239545
_cod_database_fobs_code          2239545