1-[2,2-Bis(1,3-benzimidazol-1-ylmethyl)-3-bromopropyl]-1,3-benzimidazole
Wei, Tai-Bao; Lu, Yan-Yun; Cao, Cheng; Yao, Hong; Zhang, You-Ming; Acta Crystallographica Section E 67 (2011) o1833–; doi:10.1107/S1600536811023464

data_2230639
_publ_section_title
;
 1-[2,2-Bis(1,3-benzimidazol-1-ylmethyl)-3-bromopropyl]-1,3-benzimidazole
;
_journal_coeditor_code           FY2012
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1833
_journal_paper_doi               10.1107/S1600536811023464
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C26 H23 Br N6'
_chemical_formula_moiety         'C26 H23 Br N6'
_chemical_formula_sum            'C26 H23 Br N6'
_chemical_formula_weight         499.41
_chemical_name_systematic
;
1-[2,2-Bis(1,3-benzimidazol-1-ylmethyl)-3-bromopropyl]-1,3-benzimidazole
;
_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                68.956(4)
_cell_angle_beta                 77.398(4)
_cell_angle_gamma                84.805(4)
_cell_formula_units_Z            2
_cell_length_a                   9.297(4)
_cell_length_b                   11.869(5)
_cell_length_c                   13.661(6)
_cell_measurement_reflns_used    2851
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      22.47
_cell_measurement_theta_min      2.24
_cell_volume                     1372.9(10)
_computing_cell_refinement       'SAINT (Bruker, 2008)'
_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_data_reduction        'SAINT (Bruker, 2008)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008<i>b</i>)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008<i>b</i>)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008<i>b</i>)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008<i>b</i>)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Bruker 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  0.0249
_diffrn_reflns_av_sigmaI/netI    0.0494
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            9233
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.24
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.520
_exptl_absorpt_correction_T_max  0.6670
_exptl_absorpt_correction_T_min  0.6420
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2008<i>a</i>)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.208
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             512
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.29
_refine_diff_density_max         0.411
_refine_diff_density_min         -0.203
_refine_ls_extinction_coef       0.0027(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008a)'
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     299
_refine_ls_number_reflns         5012
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.0588
_refine_ls_R_factor_gt           0.0366
_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^)+(0.0400P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0812
_refine_ls_wR_factor_ref         0.0855
_reflns_number_gt                3417
_reflns_number_total             5012
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fy2012.cif
_cod_data_source_block           I
_cod_database_code               2230639
_cod_database_fobs_code          2230639