Bis{2-[1-(8-hydroxy-2-quinolylmethyl)-1<i>H</i>-benzimidazol-2-yl]quinolin-8-ol} toluene solvate
Chen, Hui-Li; Ma, Qi; Wang, Qing-Ming; Acta Crystallographica Section E 66 (2010) o671–o672; doi:10.1107/S1600536810004794

data_2225190
_publ_contact_author
;
 Dr Hui-Li Chen
Institute of Molecular Science,
Shanxi University,
Taiyuan, Shanxi 030006,
People's Republic of China
;
_publ_section_title
;Bis{2-[1-(8-hydroxy-2-quinolylmethyl)-1<i>H</i>-benzimidazol-2-yl]quinolin-8-ol}
 toluene solvate
;
_journal_coeditor_code           BV2138
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o671
_journal_page_last               o672
_journal_paper_doi               10.1107/S1600536810004794
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '2C26 H18 N4 O2, C7 H8'
_chemical_formula_moiety         '2(C26 H18 N4 O2), C7 H8'
_chemical_formula_sum            'C29.5 H22 N4 O2'
_chemical_formula_weight         464.51
_chemical_name_systematic
;
Bis{2-[1-(8-hydroxy-2-quinolylmethyl)-1<i>H</i>-benzimidazol-2-yl]quinolin-
8-ol} toluene solvate
;
_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                112.979(10)
_cell_angle_beta                 90.881(11)
_cell_angle_gamma                100.966(11)
_cell_formula_units_Z            2
_cell_length_a                   8.014(7)
_cell_length_b                   12.669(11)
_cell_length_c                   12.727(11)
_cell_measurement_reflns_used    2466
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      25.913
_cell_measurement_theta_min      3.033
_cell_volume                     1162.1(18)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    'SHELXTL/PC (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL/PC (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       'phi and omega 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  0.0235
_diffrn_reflns_av_sigmaI/netI    0.0393
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            6333
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         1.75
_exptl_absorpt_coefficient_mu    0.085
_exptl_absorpt_correction_T_max  0.9873
_exptl_absorpt_correction_T_min  0.9748
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2001)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.327
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             486
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.396
_refine_diff_density_min         -0.323
_refine_ls_extinction_coef       0.033(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     329
_refine_ls_number_reflns         4077
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0674
_refine_ls_R_factor_gt           0.0506
_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^)+(0.0768P)^2^+0.2872P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1386
_refine_ls_wR_factor_ref         0.1558
_reflns_number_gt                3049
_reflns_number_total             4077
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bv2138.cif
_cod_data_source_block           I
_cod_original_cell_volume        1162.1(17)
_cod_database_code               2225190
_cod_database_fobs_code          2225190