3,3'-[1,2-Phenylenebis(methylene)]bis(1-propylbenzimidazolium) dibromide hemihydrate
Iqbal, Muhammad Adnan; Haque, Rosenani A.; Fun, Hoong-Kun; Chia, Tze Shyang; Acta Crystallographica Section E 68 (2012) o466–o467; doi:10.1107/S1600536812001596

data_2233646
_publ_section_title
;
 3,3'-[1,2-Phenylenebis(methylene)]bis(1-propylbenzimidazolium) dibromide
 hemihydrate
;
_journal_coeditor_code           TK5046
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o466
_journal_page_last               o467
_journal_paper_doi               10.1107/S1600536812001596
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C28 H32 N4 2+, 2Br -, 0.5H2 O'
_chemical_formula_moiety         'C28 H32 N4 2+, 2(Br -), 0.5(H2 O)'
_chemical_formula_sum            'C28 H33 Br2 N4 O0.5'
_chemical_formula_weight         593.40
_chemical_name_systematic
;
3,3'-[1,2-Phenylenebis(methylene)]bis(1-propylbenzimidazolium) dibromide
hemihydrate
;
_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                74.0130(10)
_cell_angle_beta                 82.9350(10)
_cell_angle_gamma                70.8170(10)
_cell_formula_units_Z            2
_cell_length_a                   9.0465(4)
_cell_length_b                   11.4348(5)
_cell_length_c                   14.4143(7)
_cell_measurement_reflns_used    9923
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      29.84
_cell_measurement_theta_min      2.57
_cell_volume                     1352.96(11)
_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      296(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Bruker APEX DUO 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  0.0331
_diffrn_reflns_av_sigmaI/netI    0.0362
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            39695
_diffrn_reflns_theta_full        34.15
_diffrn_reflns_theta_max         34.15
_diffrn_reflns_theta_min         2.13
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.021
_exptl_absorpt_correction_T_max  0.5049
_exptl_absorpt_correction_T_min  0.2903
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Bruker, 2009)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.457
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             606
_exptl_crystal_size_max          0.54
_exptl_crystal_size_mid          0.44
_exptl_crystal_size_min          0.26
_refine_diff_density_max         0.577
_refine_diff_density_min         -0.468
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     601
_refine_ls_number_reflns         10937
_refine_ls_number_restraints     86
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.0765
_refine_ls_R_factor_gt           0.0409
_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^)+(0.0782P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1154
_refine_ls_wR_factor_ref         0.1327
_reflns_number_gt                6959
_reflns_number_total             10937
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            tk5046.cif
_cod_data_source_block           I
_cod_original_formula_sum        'C28 H33 Br2 N4 O0.50'
_cod_database_code               2233646
_cod_database_fobs_code          2233646