3,3'-Bis(cyclohexylmethyl)-1,1'-propylenedibenzimidazolium dibromide monohydrate
Mehmet Akkurt; Sema Öztürk Yıldırım; Hasan Küçükbay; Nihat Şireci; Orhan Büyükgüngör; Acta Crystallographica Section E 62 (2006) o3184–o3186; doi:10.1107/S160053680602349X

data_2209921
_publ_section_title
;
 3,3'-Bis(cyclohexylmethyl)-1,1'-propylenedibenzimidazolium dibromide
 monohydrate
;
_journal_coeditor_code           LH2103
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3184
_journal_page_last               o3186
_journal_paper_doi               10.1107/S160053680602349X
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C31 H42 N4 2+, 2Br -, H2 O'
_chemical_formula_moiety         'C31 H42 N4 2+, 2Br -, H2 O'
_chemical_formula_sum            'C31 H44 Br2 N4 O'
_chemical_formula_weight         648.50
_chemical_name_systematic
;3,3'-Bis(cyclohexylmethyl)-1,1'-propylenedibenzimidazolium dibromide
 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                105.049(5)
_cell_angle_beta                 105.593(4)
_cell_angle_gamma                110.034(4)
_cell_formula_units_Z            2
_cell_length_a                   9.2538(5)
_cell_length_b                   12.5925(8)
_cell_length_c                   15.4610(9)
_cell_measurement_reflns_used    42573
_cell_measurement_temperature    296
_cell_measurement_theta_max      28.00
_cell_measurement_theta_min      1.87
_cell_volume                     1502.14(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 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'STOE IPDS-II'
_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  0.0486
_diffrn_reflns_av_sigmaI/netI    0.0287
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            29924
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.87
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.729
_exptl_absorpt_correction_T_max  0.4400
_exptl_absorpt_correction_T_min  0.2584
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(X-RED32; Stoe & Cie, 2002)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.434
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             672
_exptl_crystal_size_max          0.68
_exptl_crystal_size_mid          0.55
_exptl_crystal_size_min          0.36
_refine_diff_density_max         0.573
_refine_diff_density_min         -0.654
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     351
_refine_ls_number_reflns         5915
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0634
_refine_ls_R_factor_gt           0.0446
_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^)+(0.047P)^2^+1.0857P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1014
_refine_ls_wR_factor_ref         0.1097
_reflns_number_gt                4567
_reflns_number_total             5915
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh2103.cif
_cod_data_source_block           I
_cod_database_code               2209921
_cod_database_fobs_code          2209921