1,3-Bis(3-phenylpropyl)-1<i>H</i>-benzimidazol-3-ium-2-carbodithioate
Akkurt, Mehmet; Yılmaz, Ülkü; Küçükbay, Hasan; Gençaslan, Mustafa; Büyükgüngör, Orhan; Acta Crystallographica Section E 65 (2009) o174–o175; doi:10.1107/S1600536808042761

data_2220566
_publ_section_title
;
 1,3-Bis(3-phenylpropyl)-1<i>H</i>-benzimidazol-3-ium-2-carbodithioate
;
_journal_coeditor_code           KJ2110
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o174
_journal_page_last               o175
_journal_paper_doi               10.1107/S1600536808042761
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C26 H26 N2 S2'
_chemical_formula_moiety         'C26 H26 N2 S2'
_chemical_formula_sum            'C26 H26 N2 S2'
_chemical_formula_weight         430.63
_chemical_name_systematic
;
1,3-Bis(3-phenylpropyl)-1<i>H</i>-benzimidazol-3-ium-2-carbodithioate
;
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_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            4
_cell_length_a                   27.2391(11)
_cell_length_b                   8.3483(4)
_cell_length_c                   10.3200(4)
_cell_measurement_reflns_used    22533
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.30
_cell_measurement_theta_min      1.50
_cell_volume                     2346.77(17)
_computing_cell_refinement       'X-AREA (Stoe & Cie, 2002)'
_computing_data_collection       'X-AREA (Stoe & Cie, 2002)'
_computing_data_reduction        'X-RED32 (Stoe & Cie, 2002)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR97 (Altomare <i>et al.</i>,  1999)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'Stoe IPDS-2'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0291
_diffrn_reflns_av_sigmaI/netI    0.0229
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            19766
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        26.80
_diffrn_reflns_theta_max         26.80
_diffrn_reflns_theta_min         1.50
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.242
_exptl_absorpt_correction_T_max  0.914
_exptl_absorpt_correction_T_min  0.838
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(X-RED32; Stoe & Cie, 2002)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.219
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             912
_exptl_crystal_size_max          0.760
_exptl_crystal_size_mid          0.650
_exptl_crystal_size_min          0.380
_refine_diff_density_max         0.099
_refine_diff_density_min         -0.189
_refine_ls_abs_structure_details 'Flack (1983), 2317 Friedel pairs'
_refine_ls_abs_structure_Flack   -0.03(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.972
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     271
_refine_ls_number_reflns         4983
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.972
_refine_ls_R_factor_all          0.0451
_refine_ls_R_factor_gt           0.0323
_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^)+(0.0468P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0760
_refine_ls_wR_factor_ref         0.0802
_reflns_number_gt                3842
_reflns_number_total             4983
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            kj2110.cif
_cod_data_source_block           I
_cod_database_code               2220566
_cod_database_fobs_code          2220566