3,3'-(<i>p</i>-Phenylenedimethylene)di-1<i>H</i>-imidazol-1-ium bis(4-nitrobenzoate)–4-nitrobenzoic acid (1/2)
Dong, Gui-Ying; Liu, Xin-Hua; Liu, Tong-Fei; Khan, Islam Ullah; Acta Crystallographica Section E 66 (2010) o1485–; doi:10.1107/S160053681001929X

data_2226082
_publ_section_title
;
 3,3'-(<i>p</i>-Phenylenedimethylene)di-1<i>H</i>-imidazol-1-ium
 bis(4-nitrobenzoate)--4-nitrobenzoic acid (1/2)
;
_journal_coeditor_code           CI5093
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1485
_journal_paper_doi               10.1107/S160053681001929X
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C14 H16 N4 2+, 2C7 H4 N O4-, 2C7 H5 N O4'
_chemical_formula_moiety         'C14 H16 N4 2+, 2(C7 H4 N O4 -), 2(C7 H5 N O4)'
_chemical_formula_sum            'C42 H34 N8 O16'
_chemical_formula_weight         906.77
_chemical_name_systematic
;
3,3'-(<i>p</i>-Phenylenedimethylene)di-1<i>H</i>-imidazol-1-ium
bis(4-nitrobenzoate)--4-nitrobenzoic acid (1/2)
;
_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                112.94(3)
_cell_angle_beta                 102.49(3)
_cell_angle_gamma                101.94(3)
_cell_formula_units_Z            1
_cell_length_a                   7.2659(15)
_cell_length_b                   12.689(3)
_cell_length_c                   13.028(3)
_cell_measurement_reflns_used    3889
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      22.68
_cell_measurement_theta_min      4.57
_cell_volume                     1021.8(6)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT (Bruker, 1999)'
_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      295(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \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  0.0656
_diffrn_reflns_av_sigmaI/netI    0.0870
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            8835
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         3.00
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.116
_exptl_absorpt_correction_T_max  0.971
_exptl_absorpt_correction_T_min  0.968
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.474
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             470
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.422
_refine_diff_density_min         -0.241
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.185
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     298
_refine_ls_number_reflns         3590
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.185
_refine_ls_R_factor_all          0.1508
_refine_ls_R_factor_gt           0.0814
_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^)+(0.0648P)^2^+0.2399P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1681
_refine_ls_wR_factor_ref         0.1909
_reflns_number_gt                2019
_reflns_number_total             3590
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ci5093.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C42 H34 N8 O16 '
_cod_database_code               2226082
_cod_database_fobs_code          2226082