2,2',2''-(Nitrilotrimethylene)tris(1<i>H</i>-benzimidazol-3-ium) trinitrate
Cui, Yi; Acta Crystallographica Section E 67 (2011) o625–o626; doi:10.1107/S160053681100393X

data_2229345
_publ_section_title
;
 2,2',2''-(Nitrilotrimethylene)tris(1<i>H</i>-benzimidazol-3-ium)
 trinitrate
;
_journal_coeditor_code           CV5044
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o625
_journal_page_last               o626
_journal_paper_doi               10.1107/S160053681100393X
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C24 H24 N7 3+, 3N O3 -'
_chemical_formula_moiety         'C24 H24 N7 3+, 3(N O3 -)'
_chemical_formula_sum            'C24 H24 N10 O9'
_chemical_formula_weight         596.53
_chemical_name_systematic
;
2,2',2''-(Nitrilotrimethylene)tris(1<i>H</i>-benzimidazol-3-ium) trinitrate
;
_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                98.4380(10)
_cell_angle_beta                 91.9100(10)
_cell_angle_gamma                101.1560(10)
_cell_formula_units_Z            2
_cell_length_a                   8.9493(3)
_cell_length_b                   9.2209(3)
_cell_length_c                   15.8027(6)
_cell_measurement_reflns_used    520
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      14
_cell_measurement_theta_min      10
_cell_volume                     1263.00(8)
_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) and local programs'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker SMART 1K CCD'
_diffrn_measurement_method       'Thin-slice \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  0.0138
_diffrn_reflns_av_sigmaI/netI    0.0195
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            12387
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.10
_exptl_absorpt_coefficient_mu    0.123
_exptl_absorpt_correction_T_max  0.985
_exptl_absorpt_correction_T_min  0.972
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2004)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.569
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             620
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.357
_refine_diff_density_min         -0.217
_refine_ls_extinction_coef       0.0084(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXTL (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     413
_refine_ls_number_reflns         5703
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.091
_refine_ls_R_factor_all          0.0426
_refine_ls_R_factor_gt           0.0335
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0520P)^2^+0.4262P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0914
_refine_ls_wR_factor_ref         0.1025
_reflns_number_gt                4738
_reflns_number_total             5703
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            cv5044.cif
_cod_data_source_block           I
_cod_database_code               2229345
_cod_database_fobs_code          2229345