3,3'-Diethyl-1,1'-(ethane-1,2-diyl)dibenzimidazolium dibromide dihydrate
Xiu-Mei Wu; Qing-Xiang Liu; Xiu-Guang Wang; Hai-Bin Song; Zhan-Ying Zheng; Acta Crystallographica Section E 63 (2007) o4263–o4263; doi:10.1107/S160053680704367X

data_2216117
_publ_section_title
;
 3,3'-Diethyl-1,1'-(ethane-1,2-diyl)dibenzimidazolium dibromide
 dihydrate
;
_journal_coeditor_code           SJ2352
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o4263
_journal_page_last               o4263
_journal_paper_doi               10.1107/S160053680704367X
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C20 H24 N4 2+, 2Br -, 2H2 O'
_chemical_formula_moiety         'C20 H24 N4 2+, 2Br -, 2H2 O'
_chemical_formula_sum            'C20 H28 Br2 N4 O2'
_chemical_formula_weight         516.26
_chemical_name_systematic
;
3,3'-Diethyl-1,1'-(ethane-1,2-diyl)dibenzimidazolium dibromide dihydrate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 97.912(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.807(3)
_cell_length_b                   11.362(2)
_cell_length_c                   15.297(3)
_cell_measurement_reflns_used    2694
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.33
_cell_measurement_theta_min      2.41
_cell_volume                     2204.7(8)
_computing_cell_refinement       'SAINT (Bruker, 1998)'
_computing_data_collection       'APEX2 (Bruker, 2003)'
_computing_data_reduction        'SAINT (Bruker, 1998)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1997b)'
_computing_publication_material  'SHELXTL (Sheldrick, 1997b)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997a)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997a)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0160
_diffrn_reflns_av_sigmaI/netI    0.0183
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            5494
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         2.41
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.700
_exptl_absorpt_correction_T_max  0.514
_exptl_absorpt_correction_T_min  0.416
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.555
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1046.10
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.319
_refine_diff_density_min         -0.293
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     128
_refine_ls_number_reflns         1948
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0315
_refine_ls_R_factor_gt           0.0258
_refine_ls_shift/su_max          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^)+(0.0341P)^2^+2.6765P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0673
_refine_ls_wR_factor_ref         0.0696
_reflns_number_gt                1683
_reflns_number_total             1951
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sj2352.cif
_cod_data_source_block           I
_cod_original_cell_volume        2204.8(8)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2216117
_cod_database_fobs_code          2216117