Benzimidazolium 2-nitrobenzoate bis(2-nitrobenzoic acid)
Wang, Zi-Liang; Wei, Lin-Heng; Acta Crystallographica Section E 63 (2007) o2574–o2575; doi:10.1107/S1600536807018636

data_2213515
_publ_section_title
;
 Benzimidazolium 2-nitrobenzoate bis(2-nitrobenzoic acid)
;
_journal_coeditor_code           RK2005
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2574
_journal_page_last               o2575
_journal_paper_doi               10.1107/S1600536807018636
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C7 H7 N2 +, C7 H4 N O4 -, 2C7 H5 N O4'
_chemical_formula_moiety         'C7 H7 N2 +, C7 H4 N O4 -, 2(C7 H5 N O4)'
_chemical_formula_sum            'C28 H21 N5 O12'
_chemical_formula_weight         619.5
_chemical_name_systematic
;
Benzimidazolium 2-nitrobenzoate bis(2-nitrobenzoic acid)
;
_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                115.085(3)
_cell_angle_beta                 101.372(3)
_cell_angle_gamma                91.148(3)
_cell_formula_units_Z            2
_cell_length_a                   7.6656(13)
_cell_length_b                   13.813(2)
_cell_length_c                   14.969(3)
_cell_measurement_reflns_used    3767
_cell_measurement_temperature    299(2)
_cell_measurement_theta_max      25.42
_cell_measurement_theta_min      2.70
_cell_volume                     1397.7(4)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2001)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  PLATON
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      299(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area-detector'
_diffrn_measurement_method       \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  0.0253
_diffrn_reflns_av_sigmaI/netI    0.0336
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            12065
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.64
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.118
_exptl_absorpt_correction_T_max  0.9883
_exptl_absorpt_correction_T_min  0.9768
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2001)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.472
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             640
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.756
_refine_diff_density_min         -0.419
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     450
_refine_ls_number_reflns         5420
_refine_ls_number_restraints     86
_refine_ls_restrained_S_all      1.097
_refine_ls_R_factor_all          0.0840
_refine_ls_R_factor_gt           0.0682
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.073P)^2^+1.1167P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1647
_refine_ls_wR_factor_ref         0.1747
_reflns_number_gt                4257
_reflns_number_total             5420
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            rk2005.cif
_cod_data_source_block           I
_cod_database_code               2213515
_cod_database_fobs_code          2213515