2-[3-(1<i>H</i>-Benzimidazol-2-yl)propyl]-1<i>H</i>-benzimidazol-3-ium 3,5-dicarboxybenzoate–benzene-1,3,5-tricarboxylic acid–water (1/1/1)
Feng, Guo-dong; Jiang, Luan; Acta Crystallographica Section E 66 (2010) o2731–; doi:10.1107/S1600536810039139

data_2227882
_publ_section_title
;
 2-[3-(1<i>H</i>-Benzimidazol-2-yl)propyl]-1<i>H</i>-benzimidazol-3-ium
 3,5-dicarboxybenzoate--benzene-1,3,5-tricarboxylic acid--water (1/1/1)
;
_journal_coeditor_code           PB2041
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2731
_journal_paper_doi               10.1107/S1600536810039139
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C17 H17 N4 + , C9 H5 O6 -, C9 H6 O6 , H2 O'
_chemical_formula_moiety         'C35 H30 N4 O13'
_chemical_formula_sum            'C35 H30 N4 O13'
_chemical_formula_weight         714.63
_chemical_name_systematic
;
2-[1-(1<i>H</i>-Benzimidazol-2-yl)propyl]-1<i>H</i>-benzimidazol-3-ium
3,5-dicarboxybenzoate--benzene-1,3,5-tricarboxylic acid--water (1/1/1)
;
_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                81.520(5)
_cell_angle_beta                 84.131(4)
_cell_angle_gamma                86.998(4)
_cell_formula_units_Z            2
_cell_length_a                   8.7711(3)
_cell_length_b                   10.8389(6)
_cell_length_c                   17.2999(9)
_cell_measurement_reflns_used    165
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.55
_cell_measurement_theta_min      2.83
_cell_volume                     1617.02(14)
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_collection       'SMART (Bruker, 2005)'
_computing_data_reduction        'SAINT (Bruker, 2005)'
_computing_molecular_graphics    'SHELXTL-Plus (Sheldrick, 2008)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX 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  0.0228
_diffrn_reflns_av_sigmaI/netI    0.0479
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            9922
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.26
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.114
_exptl_absorpt_correction_T_max  0.977
_exptl_absorpt_correction_T_min  0.957
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.468
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             744
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.278
_refine_diff_density_min         -0.223
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     469
_refine_ls_number_reflns         5657
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.0670
_refine_ls_R_factor_gt           0.0385
_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^)+(0.0349P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0768
_refine_ls_wR_factor_ref         0.0806
_reflns_number_gt                3630
_reflns_number_total             5657
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            pb2041.cif
_cod_data_source_block           I
_cod_original_cell_volume        1617.02(13)
_cod_database_code               2227882
_cod_database_fobs_code          2227882