3,3'-[1,2-Phenylenebis(methylene)]bis(1-heptylbenzimidazolium) dibromide monohydrate
Haque, Rosenani A.; Iqbal, Muhammad Adnan; Hemamalini, Madhukar; Fun, Hoong-Kun; Acta Crystallographica Section E 67 (2011) o1814–o1815; doi:10.1107/S1600536811023476

data_2230742
_publ_section_title
;
 3,3'-[1,2-Phenylenebis(methylene)]bis(1-heptylbenzimidazolium)
 dibromide monohydrate
;
_journal_coeditor_code           IS2732
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1814
_journal_page_last               o1815
_journal_paper_doi               10.1107/S1600536811023476
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C36 H48 N4 2+, 2Br -, H2 O'
_chemical_formula_moiety         'C36 H48 N4 2+, 2(Br -), H2 O'
_chemical_formula_sum            'C36 H50 Br2 N4 O'
_chemical_formula_weight         714.62
_chemical_name_systematic
;
3,3'-[1,2-Phenylenebis(methylene)]bis(1-heptylbenzimidazolium) 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           SHELXL-97
_cell_angle_alpha                115.7050(10)
_cell_angle_beta                 105.3800(10)
_cell_angle_gamma                91.9460(10)
_cell_formula_units_Z            2
_cell_length_a                   8.84940(10)
_cell_length_b                   14.7170(3)
_cell_length_c                   16.0838(2)
_cell_measurement_reflns_used    9922
_cell_measurement_temperature    100.0(10)
_cell_measurement_theta_max      33.74
_cell_measurement_theta_min      2.60
_cell_volume                     1792.85(5)
_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 area-detector
;
_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  0.0273
_diffrn_reflns_av_sigmaI/netI    0.0334
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            50860
_diffrn_reflns_theta_full        32.50
_diffrn_reflns_theta_max         32.50
_diffrn_reflns_theta_min         1.48
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.293
_exptl_absorpt_correction_T_max  0.7147
_exptl_absorpt_correction_T_min  0.4691
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2009)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.324
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             744
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.835
_refine_diff_density_min         -0.746
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     442
_refine_ls_number_reflns         12945
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.0491
_refine_ls_R_factor_gt           0.0315
_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^)+(0.0359P)^2^+0.6181P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0700
_refine_ls_wR_factor_ref         0.0770
_reflns_number_gt                10091
_reflns_number_total             12945
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            is2732.cif
_cod_data_source_block           I
_cod_original_cell_volume        1792.83(5)
_cod_database_code               2230742
_cod_database_fobs_code          2230742