3,3'-[1,2-Phenylenebis(methylene)]bis(1-octylbenzimidazolium) dibromide monohydrate
Haque, Rosenani A.; Iqbal, Muhammad Adnan; Fun, Hoong-Kun; Arshad, Suhana; Acta Crystallographica Section E 68 (2012) o924–o925; doi:10.1107/S1600536812008331

data_2234207
_publ_section_title
;
 3,3'-[1,2-Phenylenebis(methylene)]bis(1-octylbenzimidazolium) dibromide
 monohydrate
;
_journal_coeditor_code           HB6650
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o924
_journal_page_last               o925
_journal_paper_doi               10.1107/S1600536812008331
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C38 H52 N4 2+ , 2Br - , H2 O'
_chemical_formula_moiety         'C38 H52 N4 2+, 2(Br -), H2 O'
_chemical_formula_sum            'C38 H54 Br2 N4 O'
_chemical_formula_weight         742.67
_chemical_name_systematic
;
3,3'-[1,2-Phenylenebis(methylene)]bis(1-octylbenzimidazolium)
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
_audit_creation_method           SHELXL97
_cell_angle_alpha                115.598(3)
_cell_angle_beta                 104.638(2)
_cell_angle_gamma                92.358(3)
_cell_formula_units_Z            2
_cell_length_a                   8.7203(4)
_cell_length_b                   14.9342(12)
_cell_length_c                   16.4090(8)
_cell_measurement_reflns_used    9861
_cell_measurement_temperature    100.0(10)
_cell_measurement_theta_max      33.32
_cell_measurement_theta_min      2.54
_cell_volume                     1836.8(2)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
;
SHELXTL (Sheldrick, 2008) and PLATON (Spek, 2009)
;
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.0(10)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker SMART APEXII CCD'
_diffrn_measurement_method       '\f and \w'
_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  0.0471
_diffrn_reflns_av_sigmaI/netI    0.0452
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            44354
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         1.53
_exptl_absorpt_coefficient_mu    2.241
_exptl_absorpt_correction_T_max  0.6142
_exptl_absorpt_correction_T_min  0.4514
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2009)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.343
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             776
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.24
_refine_diff_density_max         2.619
_refine_diff_density_min         -1.680
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     416
_refine_ls_number_reflns         10659
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0640
_refine_ls_R_factor_gt           0.0523
_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^)+(0.1139P)^2^+0.4600P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1518
_refine_ls_wR_factor_ref         0.1610
_reflns_number_gt                8816
_reflns_number_total             10659
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb6650.cif
_cod_data_source_block           I
_cod_original_cell_volume        1836.77(19)
_cod_database_code               2234207
_cod_database_fobs_code          2234207