3,3'-Bis(3-methylbut-2-enyl)-1,1'-propylenedibenzimidazolium dibromide monohydrate
Mehmet Akkurt; Sema Öztürk Yıldırım; Hasan Küçükbay; Nihat Şireci; Orhan Büyükgüngör; Acta Crystallographica Section E 62 (2006) o3512–o3514; doi:10.1107/S1600536806028297

data_2209866
_publ_section_title
;
 3,3'-Bis(3-methylbut-2-enyl)-1,1'-propylenedibenzimidazolium dibromide
 monohydrate
;
_journal_coeditor_code           HG2067
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3512
_journal_page_last               o3514
_journal_paper_doi               10.1107/S1600536806028297
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C27 H34 N4 2+ , 2Br - , H2 O'
_chemical_formula_moiety         'C27 H34 N4 2+ , 2Br - , H2 O'
_chemical_formula_sum            'C27 H36 Br2 N4 O'
_chemical_formula_weight         592.40
_chemical_name_systematic
;
3,3'-Bis(3-methylbut-2-enyl)-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                106.966(4)
_cell_angle_beta                 96.868(4)
_cell_angle_gamma                104.747(4)
_cell_formula_units_Z            2
_cell_length_a                   8.7777(4)
_cell_length_b                   12.0851(7)
_cell_length_c                   14.4078(7)
_cell_measurement_reflns_used    29997
_cell_measurement_temperature    296
_cell_measurement_theta_max      27.99
_cell_measurement_theta_min      2.46
_cell_volume                     1382.30(13)
_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    'SIR97 (Altomare <i>et al.</i>,  1999)'
_diffrn_ambient_temperature      296
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'Stoe IPDSII'
_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  0.0633
_diffrn_reflns_av_sigmaI/netI    0.0365
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            25534
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.45
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.958
_exptl_absorpt_correction_T_max  0.451
_exptl_absorpt_correction_T_min  0.261
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(X-RED32; Stoe & Cie, 2002)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.423
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             608
_exptl_crystal_size_max          0.620
_exptl_crystal_size_mid          0.493
_exptl_crystal_size_min          0.320
_refine_diff_density_max         0.539
_refine_diff_density_min         -0.328
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     317
_refine_ls_number_reflns         5267
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0534
_refine_ls_R_factor_gt           0.0379
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0473P)^2^+0.3788P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0856
_refine_ls_wR_factor_ref         0.0925
_reflns_number_gt                4128
_reflns_number_total             5267
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hg2067.cif
_cod_data_source_block           I
_cod_database_code               2209866
_cod_database_fobs_code          2209866