2,2'-(<i>p</i>-Phenylene)bis(4,5-dihydro-1<i>H</i>-imidazol-3-ium) bis(3-nitrobenzoate)
Song, Xiu-Mei; Li, Jun-Jun; Liu, Xin-Hua; Ren, Chun-Xia; Shang, Shao-Ming; Acta Crystallographica Section E 67 (2011) o263–; doi:10.1107/S1600536810053341

data_2229034
_publ_section_title
;
 2,2'-(<i>p</i>-Phenylene)bis(4,5-dihydro-1<i>H</i>-imidazol-3-ium)
 bis(3-nitrobenzoate)
;
_journal_coeditor_code           DS2078
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o263
_journal_paper_doi               10.1107/S1600536810053341
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C12 H16 N4 2+, 2C7 H4 N O4 -'
_chemical_formula_moiety         'C12 H16 N4 2+, 2(C7 H4 N O4 -)'
_chemical_formula_sum            'C26 H24 N6 O8'
_chemical_formula_weight         548.51
_chemical_name_systematic
;
2,2'-(<i>p</i>-Phenylene)bis(4,5-dihydro-1<i>H</i>-imidazol-3-ium)
bis(3-nitrobenzoate)
;
_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                81.343(3)
_cell_angle_beta                 82.443(3)
_cell_angle_gamma                62.699(2)
_cell_formula_units_Z            1
_cell_length_a                   6.9882(12)
_cell_length_b                   7.4165(12)
_cell_length_c                   13.233(2)
_cell_measurement_temperature    273(2)
_cell_volume                     600.97(17)
_computing_cell_refinement       '<i>SAINT-Plus</i> (Bruker, 1998)'
_computing_data_collection       '<i>SMART</i> (Bruker, 1998)'
_computing_data_reduction        '<i>SAINT-Plus</i> (Bruker, 1998)'
_computing_molecular_graphics    '<i>SHELXTL</i> (Sheldrick, 2008)'
_computing_publication_material  '<i>SHELXTL</i> (Sheldrick, 2008)'
_computing_structure_refinement  '<i>SHELXL97</i> (Sheldrick, 2008)'
_computing_structure_solution    '<i>SHELXS97</i> (Sheldrick, 2008)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area-detector'
_diffrn_measurement_method       '\f and \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  0.0161
_diffrn_reflns_av_sigmaI/netI    0.0345
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            3714
_diffrn_reflns_theta_full        27.01
_diffrn_reflns_theta_max         27.01
_diffrn_reflns_theta_min         1.56
_exptl_absorpt_coefficient_mu    0.115
_exptl_absorpt_correction_T_max  0.9533
_exptl_absorpt_correction_T_min  0.9269
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 1998)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.516
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             286
_exptl_crystal_size_max          0.67
_exptl_crystal_size_mid          0.55
_exptl_crystal_size_min          0.42
_refine_diff_density_max         0.197
_refine_diff_density_min         -0.284
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     181
_refine_ls_number_reflns         2575
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0839
_refine_ls_R_factor_gt           0.0534
_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^)+(0.0613P)^2^+0.1694P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1291
_refine_ls_wR_factor_ref         0.1510
_reflns_number_gt                1676
_reflns_number_total             2575
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            ds2078.cif
_cod_data_source_block           I
_cod_original_cell_volume        600.96(17)
_cod_database_code               2229034
_cod_database_fobs_code          2229034