1-Benzyl-3-[(trimethylsilyl)methyl]benzimidazolium chloride monohydrate
Akkurt, Mehmet; Çelik, Ísmail; Küçükbay, Hasan; Şireci, Nihat; Büyükgüngör, Orhan; Acta Crystallographica Section E 66 (2010) o1770–o1771; doi:10.1107/S1600536810024128

data_2226414
_publ_section_title
;
 1-Benzyl-3-[(trimethylsilyl)methyl]benzimidazolium chloride
 monohydrate
;
_journal_coeditor_code           DN2582
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1770
_journal_page_last               o1771
_journal_paper_doi               10.1107/S1600536810024128
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C18 H23 N2 Si +, Cl -, H2 O'
_chemical_formula_moiety         'C18 H23 N2 Si +, Cl -, H2 O'
_chemical_formula_sum            'C18 H25 Cl N2 O Si'
_chemical_formula_weight         348.94
_chemical_name_systematic
;
1-Benzyl-3-[(trimethylsilyl)methyl]benzimidazolium chloride monohydrate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                117.594(6)
_cell_angle_beta                 103.295(6)
_cell_angle_gamma                92.094(6)
_cell_formula_units_Z            2
_cell_length_a                   9.3592(7)
_cell_length_b                   10.9500(9)
_cell_length_c                   11.0522(8)
_cell_measurement_reflns_used    28124
_cell_measurement_temperature    296
_cell_measurement_theta_max      28.04
_cell_measurement_theta_min      2.13
_cell_volume                     963.39(15)
_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
;
ORTEPIII (Burnett & Johnson, 1996), ORTEP-3 for Windows (Farrugia,
1997) and
PLATON (Spek, 2009)
;
_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
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0290
_diffrn_reflns_av_sigmaI/netI    0.0227
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            12149
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        26.50
_diffrn_reflns_theta_max         26.50
_diffrn_reflns_theta_min         2.13
_exptl_absorpt_coefficient_mu    0.266
_exptl_absorpt_correction_T_max  0.909
_exptl_absorpt_correction_T_min  0.859
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(X-RED32; Stoe & Cie, 2002)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.203
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             372
_exptl_crystal_size_max          0.570
_exptl_crystal_size_mid          0.497
_exptl_crystal_size_min          0.360
_refine_diff_density_max         0.316
_refine_diff_density_min         -0.316
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     211
_refine_ls_number_reflns         3987
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.0620
_refine_ls_R_factor_gt           0.0485
_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^)+(0.0637P)^2^+0.2683P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1275
_refine_ls_wR_factor_ref         0.1348
_reflns_number_gt                3241
_reflns_number_total             3987
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            dn2582.cif
_cod_data_source_block           I
_cod_database_code               2226414
_cod_database_fobs_code          2226414