Multicomponent Hydrogen-Bonding Salts Constructed from Tris(2-benzimidazylmethyl)amine and Various Carboxylic Acids: Role of Benzimidazolium-Carboxylate Supramolecular Heterosynthons on Network Assembly
Ji, Bao-Ming; Deng, Dong-Sheng; Ma, Ning; Miao, Shao-Bin; Yang, Xiao-Gang; Ji, Li-Guo; Du, Miao; Crystal Growth & Design 10 (2010) 3060–; doi:10.1021/cg100177n

data_4501622
_publ_section_title
;
 Multicomponent Hydrogen-Bonding Salts Constructed from
 Tris(2-benzimidazylmethyl)amine and Various Carboxylic Acids: Role of
 Benzimidazolium-Carboxylate Supramolecular Heterosynthons on Network
 Assembly
;
_journal_issue                   7
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              3060
_journal_paper_doi               10.1021/cg100177n
_journal_volume                  10
_journal_year                    2010
_chemical_formula_sum            'C73 H77 N17 O12'
_chemical_formula_weight         1384.52
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_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                82.975(3)
_cell_angle_beta                 81.666(3)
_cell_angle_gamma                70.995(3)
_cell_formula_units_Z            2
_cell_length_a                   11.340(3)
_cell_length_b                   13.870(3)
_cell_length_c                   23.786(6)
_cell_measurement_temperature    294(2)
_cell_volume                     3488.6(15)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_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  0.1011
_diffrn_reflns_av_sigmaI/netI    0.1969
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            26418
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.42
_exptl_absorpt_coefficient_mu    0.092
_exptl_absorpt_correction_T_max  0.9918
_exptl_absorpt_correction_T_min  0.9764
_exptl_crystal_density_diffrn    1.318
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1460
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.296
_refine_diff_density_min         -0.315
_refine_diff_density_rms         0.047
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.975
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     920
_refine_ls_number_reflns         12788
_refine_ls_number_restraints     114
_refine_ls_restrained_S_all      0.986
_refine_ls_R_factor_all          0.2556
_refine_ls_R_factor_gt           0.0780
_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^)+(0.0305P)^2^+0.4387P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1091
_refine_ls_wR_factor_ref         0.1571
_reflns_number_gt                4032
_reflns_number_total             12788
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg100177n_si_004.cif
_cod_data_source_block           a
_cod_original_cell_volume        3488.5(15)
_cod_database_code               4501622