1-{[Dimethyl(phenyl)silyl]methyl}-3-(2-phenylethyl)-1<i>H</i>-benzimidazol-3-ium bromide monohydrate
Akkurt, Mehmet; Küçükbay, Hasan; Şireci, Nihat; Büyükgüngör, Orhan; Acta Crystallographica Section E 68 (2012) o2718–o2719; doi:10.1107/S1600536812034915

data_2236528
_publ_section_title
;
 1-{[Dimethyl(phenyl)silyl]methyl}-3-(2-phenylethyl)-1<i>H</i>-benzimidazol-3-ium
 bromide monohydrate
;
_journal_coeditor_code           NR2031
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2718
_journal_page_last               o2719
_journal_paper_doi               10.1107/S1600536812034915
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C24 H27 N2 Si +, Br -, H2 O'
_chemical_formula_moiety         'C24 H27 N2 Si +, Br -, H2 O'
_chemical_formula_sum            'C24 H29 Br N2 O Si'
_chemical_formula_weight         469.48
_chemical_name_systematic
;
1-{[Dimethyl(phenyl)silyl]methyl}-3-(2-phenylethyl)-1<i>H</i>-benzimidazol-
3-ium bromide monohydrate
;
_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                 96.235(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.1750(11)
_cell_length_b                   8.9097(6)
_cell_length_c                   17.9440(14)
_cell_measurement_reflns_used    16623
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.02
_cell_measurement_theta_min      1.86
_cell_volume                     2411.8(3)
_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 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'Stoe IPDS 2'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0738
_diffrn_reflns_av_sigmaI/netI    0.0680
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            19519
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        27.68
_diffrn_reflns_theta_max         27.68
_diffrn_reflns_theta_min         2.28
_exptl_absorpt_coefficient_mu    1.771
_exptl_absorpt_correction_T_max  0.803
_exptl_absorpt_correction_T_min  0.656
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(X-RED32; Stoe & Cie, 2002)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.293
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             976
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.130
_refine_diff_density_max         0.821
_refine_diff_density_min         -0.526
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     244
_refine_ls_number_reflns         5536
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.1367
_refine_ls_R_factor_gt           0.0693
_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^)+(0.0795P)^2^+0.0123P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1455
_refine_ls_wR_factor_ref         0.1728
_reflns_number_gt                3023
_reflns_number_total             5536
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            nr2031.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2236528
_cod_database_fobs_code          2236528