(<i>E</i>)-1,1'-Bis[(<i>E</i>)-but-2-enyl]-3,3'-(propane-1,3-diyl)bis(1<i>H</i>-benzimidazol-3-ium) dibromide monohydrate
Akkurt, Mehmet; Yıldırım, Sema Öztürk; Şireci, Nihat; Küçükbay, Hasan; Büyükgüngör, Orhan; Acta Crystallographica Section E 64 (2008) o2136–o2137; doi:10.1107/S160053680803095X

data_2219996
_publ_section_title
;(<i>E</i>)-1,1'-Bis[(<i>E</i>)-but-2-enyl]-3,3'-(propane-1,3-diyl)bis(1<i>H</i>-benzimidazol-3-ium)
 dibromide monohydrate
;
_journal_coeditor_code           SJ2540
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2136
_journal_page_last               o2137
_journal_paper_doi               10.1107/S160053680803095X
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'C25 H30 N4 2+, 2Br -, H2 O'
_chemical_formula_moiety         'C25 H30 N4 2+, 2(Br -), H2 O'
_chemical_formula_sum            'C25 H32 Br2 N4 O'
_chemical_formula_weight         564.35
_chemical_name_systematic
;
(<i>E</i>)-1,1'-Bis[(<i>E</i>)-but-2-enyl]-3,3'-(propane-1,3-\
diyl)bis(1<i>H</i>-benzimidazol-3-ium) 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                106.381(8)
_cell_angle_beta                 96.490(8)
_cell_angle_gamma                106.227(8)
_cell_formula_units_Z            2
_cell_length_a                   8.7989(9)
_cell_length_b                   11.1878(13)
_cell_length_c                   14.8813(14)
_cell_measurement_reflns_used    25470
_cell_measurement_temperature    296
_cell_measurement_theta_max      28.01
_cell_measurement_theta_min      2.01
_cell_volume                     1319.9(3)
_computing_cell_refinement       'X-AREA (Stoe & Cie, 2002)'
_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, 2008)'
_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 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'Stoe IPDSII'
_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  0.0627
_diffrn_reflns_av_sigmaI/netI    0.0618
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            16109
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        27.72
_diffrn_reflns_theta_max         27.72
_diffrn_reflns_theta_min         2.46
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.094
_exptl_absorpt_correction_T_max  0.447
_exptl_absorpt_correction_T_min  0.291
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(X-RED32; Stoe & Cie, 2002)'
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.420
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       'prismatic plate'
_exptl_crystal_F_000             576
_exptl_crystal_size_max          0.530
_exptl_crystal_size_mid          0.453
_exptl_crystal_size_min          0.310
_refine_diff_density_max         0.565
_refine_diff_density_min         -0.406
_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     297
_refine_ls_number_reflns         6181
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0904
_refine_ls_R_factor_gt           0.0538
_refine_ls_shift/su_max_lt       0.001
_refine_ls_shift/su_mean         <0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0416P)^2^+0.9807P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1081
_refine_ls_wR_factor_ref         0.1239
_reflns_number_gt                4101
_reflns_number_total             6181
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sj2540.cif
_cod_data_source_block           I
_cod_database_code               2219996
_cod_database_fobs_code          2219996