1-Methyl-2-({[(1-methyl-1<i>H</i>-benzimidazol-2-yl)methyl](phenyl)amino}methyl)1<i>H</i>-benzimidazol-3-ium picrate
Liu, Bin; Kou, Fan; Jia, Fei; Yuan, Jingkui; Wu, Huilu; Acta Crystallographica Section E 67 (2011) o1816–; doi:10.1107/S1600536811024275

data_2230793
_publ_section_title
;
 1-Methyl-2-({[(1-methyl-1<i>H</i>-benzimidazol-2-yl)methyl](phenyl)amino}methyl)1<i>H</i>-benzimidazol-3-ium
 picrate
;
_journal_coeditor_code           LR2014
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1816
_journal_paper_doi               10.1107/S1600536811024275
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C30 H26 N8 O7'
_chemical_formula_moiety         'C30 H26 N8 O7'
_chemical_formula_sum            'C30 H26 N8 O7'
_chemical_formula_weight         610.59
_chemical_name_systematic
;
1-Methyl-2-({[(1-methyl-1<i>H</i>-benzimidazol-2-
yl)methyl](phenyl)amino}methyl)1<i>H</i>-benzimidazol-3-ium picrate
;
_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
_cell_angle_alpha                92.0070(10)
_cell_angle_beta                 98.4970(10)
_cell_angle_gamma                103.6850(10)
_cell_formula_units_Z            2
_cell_length_a                   9.4233(5)
_cell_length_b                   12.3523(7)
_cell_length_c                   12.5772(7)
_cell_measurement_reflns_used    5217
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.50
_cell_measurement_theta_min      2.99
_cell_volume                     1403.07(13)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2001)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker SMART APEX'
_diffrn_measurement_method       \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  0.0251
_diffrn_reflns_av_sigmaI/netI    0.0311
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            11689
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.99
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.106
_exptl_absorpt_correction_T_max  0.9698
_exptl_absorpt_correction_T_min  0.9678
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2001)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.445
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             636
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.29
_refine_diff_density_max         0.597
_refine_diff_density_min         -0.499
_refine_ls_extinction_coef       0.024(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.186
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     411
_refine_ls_number_reflns         5217
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.187
_refine_ls_R_factor_all          0.0923
_refine_ls_R_factor_gt           0.0616
_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^)+(0.1022P)^2^+0.6611P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1725
_refine_ls_wR_factor_ref         0.2205
_reflns_number_gt                3567
_reflns_number_total             5217
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lr2014.cif
_cod_data_source_block           I
_cod_database_code               2230793
_cod_database_fobs_code          2230793