1,3-Bis(3-phenylpropyl)-1<i>H</i>-1,3-benzimidazole-2(3<i>H</i>)-selone
Akkurt, Mehmet; Yılmaz, Ülkü; Küçükbay, Hasan; Büyükgüngör, Orhan; Acta Crystallographica Section E 67 (2011) o1179–; doi:10.1107/S1600536811013985

data_2230120
_publ_section_title
;
 1,3-Bis(3-phenylpropyl)-1<i>H</i>-1,3-benzimidazole-2(3<i>H</i>)-selone
;
_journal_coeditor_code           QM2004
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1179
_journal_paper_doi               10.1107/S1600536811013985
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C25 H26 N2 Se'
_chemical_formula_moiety         'C25 H26 N2 Se'
_chemical_formula_sum            'C25 H26 N2 Se'
_chemical_formula_weight         433.44
_chemical_name_systematic
;
1,3-Bis(3-phenylpropyl)-1<i>H</i>-1,3-benzimidazole-2(3<i>H</i>)-selone
;
_space_group_IT_number           92
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P 4abw 2nw'
_symmetry_space_group_name_H-M   'P 41 21 2'
_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                   10.5150(3)
_cell_length_b                   10.5150(3)
_cell_length_c                   19.8142(8)
_cell_measurement_reflns_used    20954
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.02
_cell_measurement_theta_min      1.94
_cell_volume                     2190.76(13)
_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 (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      296(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'Stowe 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  0.0553
_diffrn_reflns_av_sigmaI/netI    0.0274
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            16780
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        27.53
_diffrn_reflns_theta_max         27.53
_diffrn_reflns_theta_min         2.19
_exptl_absorpt_coefficient_mu    1.726
_exptl_absorpt_correction_T_max  0.408
_exptl_absorpt_correction_T_min  0.322
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(X-RED32; Stoe & Cie, 2002)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.314
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             896
_exptl_crystal_size_max          0.680
_exptl_crystal_size_mid          0.583
_exptl_crystal_size_min          0.520
_refine_diff_density_max         0.169
_refine_diff_density_min         -0.237
_refine_ls_abs_structure_details 'Flack (1983), 1003 Freidel pairs'
_refine_ls_abs_structure_Flack   0.004(12)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     128
_refine_ls_number_reflns         2531
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0397
_refine_ls_R_factor_gt           0.0317
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0285P)^2^+0.3345P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0641
_refine_ls_wR_factor_ref         0.0664
_reflns_number_gt                2225
_reflns_number_total             2531
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            qm2004.cif
_cod_data_source_block           I
_cod_database_code               2230120
_cod_database_fobs_code          2230120