2-[3-(1H-Benzimidazol-2-yl)propyl]-1H-benzimidazol-3-ium 3,4,5-trihydroxybenzoate trihydrate
Palacios Rodríguez, José Carlos; Mendoza, Angel; Sosa Rivadeneyra, Martha; Bernès, Sylvain; IUCrData 10 (2025) x250256–; doi:10.1107/S2414314625002561

data_1574279
_publ_section_title
;
 2-[3-(1H-Benzimidazol-2-yl)propyl]-1H-benzimidazol-3-ium
 3,4,5-trihydroxybenzoate trihydrate
;
_journal_coeditor_code           BT4166
_journal_issue                   3
_journal_name_full               IUCrData
_journal_page_first              x250256
_journal_paper_doi               10.1107/S2414314625002561
_journal_volume                  10
_journal_year                    2025
_chemical_formula_iupac          'C17 H17 N4 +, C7 H5 O5 -, 3H2 O'
_chemical_formula_moiety         'C17 H17 N4 +, C7 H5 O5 -, 3(H2 O)'
_chemical_formula_sum            'C24 H28 N4 O8'
_chemical_formula_weight         500.50
_chemical_name_systematic
;
2-[3-(1<i>H</i>-Benzimidazol-2-yl)propyl]-1<i>H</i>-benzimidazol-3-ium
3,4,5-trihydroxybenzoate trihydrate
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2019/3
_cell_angle_alpha                90
_cell_angle_beta                 96.4031(12)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   19.1096(3)
_cell_length_b                   13.69762(18)
_cell_length_c                   18.5399(2)
_cell_measurement_reflns_used    34690
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      31.9890
_cell_measurement_theta_min      1.8230
_cell_volume                     4822.66(11)
_computing_cell_refinement
;
CrysAlisPro (Rigaku OD, 2022)
;
_computing_data_collection
;
CrysAlisPro (Rigaku OD, 2022)
;
_computing_data_reduction
;
CrysAlisPro (Rigaku OD, 2022)
;
_computing_molecular_graphics
;
XP in SHELXTL-Plus (Sheldrick, 2008) and Mercury (Macrae <i>et al.</i>,
2020)
;
_computing_publication_material
;
PublCif (Westrip, 2010)
;
_computing_structure_refinement
;
<i>SHELXL2019/3</i> (Sheldrick, 2015b)
;
_computing_structure_solution
;
<i>SHELXT2018/2</i> (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      296(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.5564
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_measurement_specimen_support Mitegen
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0774
_diffrn_reflns_av_unetI/netI     0.0319
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            115888
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.506
_diffrn_reflns_theta_min         1.833
_diffrn_source                   'Sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.105
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.90596
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlisPro; Rigaku OD, 2022)
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.379
_exptl_crystal_description       trapezoid
_exptl_crystal_F_000             2112
_exptl_crystal_size_max          0.655
_exptl_crystal_size_mid          0.493
_exptl_crystal_size_min          0.121
_refine_diff_density_max         0.539
_refine_diff_density_min         -0.289
_refine_ls_extinction_coef       0.00053(19)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL-2019/3 (Sheldrick, 2015b)
;
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     722
_refine_ls_number_reflns         14720
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0719
_refine_ls_R_factor_gt           0.0492
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0739P)^2^+0.6719P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1292
_refine_ls_wR_factor_ref         0.1452
_reflns_number_gt                10544
_reflns_number_total             14720
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            bt4166.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1574279
_shelx_estimated_absorpt_t_min   0.935
_shelx_estimated_absorpt_t_max   0.987
_shelx_hkl_checksum              97351
_shelx_res_checksum              82980