Tris(1<i>H</i>-benzimidazol-3-ium-2-ylmethyl)amine tris(2,4,6-trinitrophenolate) acetonitrile disolvate
Bai, Ying; Yuan, Jing-Kun; Wang, Hua; Pan, Guo-Long; Wu, Hui-Lu; Acta Crystallographica Section E 68 (2012) o1922–; doi:10.1107/S160053681202329X

data_2235311
_publ_section_title
;
 Tris(1<i>H</i>-benzimidazol-3-ium-2-ylmethyl)amine
 tris(2,4,6-trinitrophenolate) acetonitrile disolvate
;
_journal_coeditor_code           XU5538
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1922
_journal_paper_doi               10.1107/S160053681202329X
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C24 H24 N7 3+, 3C6 H2 N3 O7 -, 2C2 H3 N'
_chemical_formula_moiety         'C24 H24 N7 3+, 3(C6 H2 N3 O7 -), 2(C2 H3 N)'
_chemical_formula_sum            'C46 H36 N18 O21'
_chemical_formula_weight         1176.93
_chemical_name_systematic
;
Tris(1<i>H</i>-benzimidazol-3-ium-2-ylmethyl)amine
tris(2,4,6-trinitrophenolate) acetonitrile disolvate
;
_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                74.8260(10)
_cell_angle_beta                 74.3370(10)
_cell_angle_gamma                73.2990(10)
_cell_formula_units_Z            2
_cell_length_a                   10.9914(3)
_cell_length_b                   15.4620(5)
_cell_length_c                   16.1760(6)
_cell_measurement_reflns_used    8608
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      3.03
_cell_volume                     2484.29(14)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_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      153(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\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  0.0164
_diffrn_reflns_av_sigmaI/netI    0.0241
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            18903
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.03
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.128
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.573
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1212
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.597
_refine_diff_density_min         -0.524
_refine_ls_extinction_coef       0.0048(7)
_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   1.141
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     769
_refine_ls_number_reflns         8608
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.141
_refine_ls_R_factor_all          0.0512
_refine_ls_R_factor_gt           0.0372
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0700P)^2^+0.7354P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1097
_refine_ls_wR_factor_ref         0.1271
_reflns_number_gt                6896
_reflns_number_total             8608
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            xu5538.cif
_cod_data_source_block           I
_cod_database_code               2235311
_cod_database_fobs_code          2235311