Design, synthesis and structural studies of meta-xylyl linked bis-benzimidazolium salts: potential anticancer agents against human colon cancer
Rosenani A Haque; Muhammad Adnan Iqbal; Mohamed B Khadeer Ahamed; AMS Abdul Majid; Zena A Abdul Hameed; Chemistry Central Journal 6 (2012) 68–; doi:10.1186/1752-153X-6-68

data_1547254
_publ_section_title
;
 Design, synthesis and structural studies of meta-xylyl linked
 bis-benzimidazolium salts: potential anticancer agents against human
 colon cancer
;
_journal_name_full               'Chemistry Central Journal'
_journal_page_first              68
_journal_paper_doi               10.1186/1752-153X-6-68
_journal_volume                  6
_journal_year                    2012
_chemical_formula_sum            'C28 H32 F12 N4 P2'
_chemical_formula_weight         714.52
_space_group_IT_number           9
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 103.0640(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.4520(9)
_cell_length_b                   12.0683(7)
_cell_length_c                   16.2980(9)
_cell_measurement_temperature    293(2)
_cell_volume                     3152.2(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0225
_diffrn_reflns_av_sigmaI/netI    0.0226
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            32572
_diffrn_reflns_theta_full        30.07
_diffrn_reflns_theta_max         30.07
_diffrn_reflns_theta_min         2.11
_exptl_absorpt_coefficient_mu    0.236
_exptl_absorpt_correction_T_max  0.9318
_exptl_absorpt_correction_T_min  0.8746
_exptl_crystal_density_diffrn    1.506
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1464
_exptl_crystal_size_max          0.58
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.223
_refine_diff_density_min         -0.147
_refine_diff_density_rms         0.035
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     585
_refine_ls_number_reflns         9023
_refine_ls_number_restraints     17
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0546
_refine_ls_R_factor_gt           0.0424
_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^)+(0.0820P)^2^+0.1908P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1187
_refine_ls_wR_factor_ref         0.1293
_reflns_number_gt                7218
_reflns_number_total             9023
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            13065_2012_502_MOESM4_ESM.cif
_cod_data_source_block           mo_lad15pf6_0m
_cod_database_code               1547254