Crystal structure of 1,3-bis(4-methylbenzyl)-1<i>H</i>-1,3-benzimidazol-3-ium bromide monohydrate
Çelikesir, Sevim Türktekin; Çelik, Ömer; Akkoç, Senem; İlhan, İlhan Özer; Gök, Yetkin; Akkurt, Mehmet; Acta Crystallographica Section E 71 (2015) o10–o11; doi:10.1107/S2056989014025857

data_2240716
_publ_section_title
;
 Crystal structure of
 1,3-bis(4-methylbenzyl)-1<i>H</i>-1,3-benzimidazol-3-ium bromide
 monohydrate
;
_journal_coeditor_code           HB7325
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o10
_journal_page_last               o11
_journal_paper_doi               10.1107/S2056989014025857
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          'C23 H23 N2 +, Br -, H2 O'
_chemical_formula_moiety         'C23 H23 N2 +, Br -, H2 O'
_chemical_formula_sum            'C23 H25 Br N2 O'
_chemical_formula_weight         425.35
_chemical_name_systematic
;
1,3-Bis(4-methylbenzyl)-1<i>H</i>-1,3-benzimidazol-3-ium 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'
_cell_angle_alpha                76.405(2)
_cell_angle_beta                 84.739(2)
_cell_angle_gamma                72.696(2)
_cell_formula_units_Z            2
_cell_length_a                   9.3846(3)
_cell_length_b                   9.7174(3)
_cell_length_c                   12.5603(4)
_cell_measurement_reflns_used    7459
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.00
_cell_measurement_theta_min      2.27
_cell_volume                     1062.65(6)
_computing_cell_refinement
;
SAINT (Bruker, 2007)
;
_computing_data_collection
;
APEX2 (Bruker, 2007)
;
_computing_data_reduction
;
SAINT (Bruker, 2007)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012)
;
_computing_publication_material
;
PLATON (Spek, 2009)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXS2014 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0345
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            22302
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        25.24
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         1.67
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.948
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.329
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       plane
_exptl_crystal_F_000             440
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.151
_refine_diff_density_min         -0.488
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     252
_refine_ls_number_reflns         4342
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0687
_refine_ls_R_factor_gt           0.0475
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0735P)^2^+0.2354P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1245
_refine_ls_wR_factor_ref         0.1349
_reflns_number_gt                3144
_reflns_number_total             4342
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb7325sup1.cif
_cod_data_source_block           I
_cod_database_code               2240716
_cod_database_fobs_code          2240716