1-(4-Chlorobenzyl)-3-[2-(pyrrolidinium-1-yl)ethyl]benzimidazolium dichloride monohydrate
Mehmet Akkurt; Şerife Pınar; Ülkü Yılmaz; Hasan Küçükbay; Orhan Büyükgüngör; Acta Crystallographica Section E 63 (2007) o379–o381; doi:10.1107/S1600536806054420

data_2211894
_publ_section_title
;
 1-(4-Chlorobenzyl)-3-[2-(pyrrolidinium-1-yl)ethyl]benzimidazolium
 dichloride monohydrate
;
_journal_coeditor_code           LH2272
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o379
_journal_page_last               o381
_journal_paper_doi               10.1107/S1600536806054420
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C20 H24 Cl N3 2+, 2Cl -, H2 O'
_chemical_formula_moiety         'C20 H24 Cl N3 2+, 2(Cl -), H2 O'
_chemical_formula_sum            'C20 H26 Cl3 N3 O'
_chemical_formula_weight         430.79
_chemical_name_systematic
;
1-(4-Chlorobenzyl)-3-[2-(pyrrolidinium-1-yl)ethyl]benzimidazolium dichloride
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                 111.355(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.3427(8)
_cell_length_b                   6.8703(2)
_cell_length_c                   21.7329(11)
_cell_measurement_reflns_used    31509
_cell_measurement_temperature    296
_cell_measurement_theta_max      27.24
_cell_measurement_theta_min      1.43
_cell_volume                     2133.56(18)
_computing_cell_refinement       X-AREA
_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, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      296
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.973
_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  0.0614
_diffrn_reflns_av_sigmaI/netI    0.0314
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            39631
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        27.23
_diffrn_reflns_theta_max         27.23
_diffrn_reflns_theta_min         1.43
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.445
_exptl_absorpt_correction_T_max  0.928
_exptl_absorpt_correction_T_min  0.808
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(XRED32; Stoe & Cie, 2002)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.341
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             904
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.337
_exptl_crystal_size_min          0.170
_refine_diff_density_max         0.241
_refine_diff_density_min         -0.372
_refine_ls_extinction_coef       0.0127(13)
_refine_ls_extinction_expression FC^*^=KFC[1+0.001XFC^2^\L^3^/SIN(2\Q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   0.976
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     253
_refine_ls_number_reflns         4634
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.976
_refine_ls_R_factor_all          0.0585
_refine_ls_R_factor_gt           0.0383
_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^)+(0.0666P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0973
_refine_ls_wR_factor_ref         0.1053
_reflns_number_gt                3223
_reflns_number_total             4634
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh2272.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2211894
_cod_database_fobs_code          2211894