1-(Prop-2-en-1-yl)-3-[(trimethylsilyl)methyl]benzimidazolium bromide monohydrate
Baktır, Zeliha; Akkurt, Mehmet; Şireci, Nihat; Küçükbay, Hasan; Acta Crystallographica Section E 66 (2010) o2393–o2394; doi:10.1107/S1600536810033015

data_2227380
_publ_section_title
;
 1-(Prop-2-en-1-yl)-3-[(trimethylsilyl)methyl]benzimidazolium bromide
 monohydrate
;
_journal_coeditor_code           DN2597
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2393
_journal_page_last               o2394
_journal_paper_doi               10.1107/S1600536810033015
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C14 H21 N2 Si +, Br -, H2 O'
_chemical_formula_moiety         'C14 H21 N2 Si +, Br -, H2 O'
_chemical_formula_sum            'C14 H23 Br N2 O Si'
_chemical_formula_weight         343.33
_chemical_name_systematic
;
1-(Prop-2-en-1-yl)-3-[(trimethylsilyl)methyl]benzimidazolium bromide
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                66.542(4)
_cell_angle_beta                 71.479(4)
_cell_angle_gamma                80.625(5)
_cell_formula_units_Z            2
_cell_length_a                   8.9063(2)
_cell_length_b                   10.4720(2)
_cell_length_c                   10.9439(3)
_cell_measurement_reflns_used    3185
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      26.3785
_cell_measurement_theta_min      2.4137
_cell_volume                     887.07(5)
_computing_cell_refinement       'CrystalClear (Rigaku/MSC, 2005)'
_computing_data_collection       'CrystalClear (Rigaku/MSC, 2005)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC, 2005)'
_computing_molecular_graphics
'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      294(2)
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'Rigaku R-AXIS RAPID-S'
_diffrn_measurement_method       dtprofit.ref
_diffrn_radiation_monochromator  'Graphite Monochromator'
_diffrn_radiation_source         'Sealed Tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0728
_diffrn_reflns_av_sigmaI/netI    0.0608
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            18957
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        26.39
_diffrn_reflns_theta_max         26.39
_diffrn_reflns_theta_min         2.41
_exptl_absorpt_coefficient_mu    2.380
_exptl_absorpt_correction_T_max  0.647
_exptl_absorpt_correction_T_min  0.647
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SORTAV; Blessing, 1995)'
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.285
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             356
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.303
_refine_diff_density_min         -0.345
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     175
_refine_ls_number_reflns         3618
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.0916
_refine_ls_R_factor_gt           0.0490
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0356P)^2^+0.3659P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1012
_refine_ls_wR_factor_ref         0.1209
_reflns_number_gt                2202
_reflns_number_total             3618
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            dn2597.cif
_cod_data_source_block           I
_cod_database_code               2227380
_cod_database_fobs_code          2227380