2,2'-Bipyridin-1-ium 3-nitrobenzenesulfonate
Temel, Ersin; Tokgöz, Beratiye; Yazıcılar, Turan Kaya; Büyükgüngör, Orhan; Acta Crystallographica Section E 66 (2010) o563–; doi:10.1107/S1600536810003909

data_2225231
_publ_section_title
;
 2,2'-Bipyridin-1-ium 3-nitrobenzenesulfonate
;
_journal_coeditor_code           FJ2270
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o563
_journal_paper_doi               10.1107/S1600536810003909
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C10 H9 N2 +, C6 H4 N O5 S -'
_chemical_formula_moiety         'C10 H9 N2 +, C6 H4 N O5 S -'
_chemical_formula_sum            'C16 H13 N3 O5 S'
_chemical_formula_weight         359.36
_chemical_name_systematic
;
2,2'-Bipyridin-1-ium 3-nitrobenzenesulfonate
;
_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                79.085(3)
_cell_angle_beta                 89.121(4)
_cell_angle_gamma                87.939(3)
_cell_formula_units_Z            2
_cell_length_a                   5.9527(3)
_cell_length_b                   7.4674(3)
_cell_length_c                   17.8800(7)
_cell_measurement_reflns_used    3236
_cell_measurement_temperature    296
_cell_measurement_theta_max      28.07
_cell_measurement_theta_min      2.32
_cell_volume                     779.87(6)
_computing_cell_refinement       'X-AREA (Stoe & Cie, 2002)'
_computing_data_collection       'X-AREA (Stoe & Cie, 2002)'
_computing_data_reduction        'X-RED32 (Stoe & Cie, 2002)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Stoe IPDS II'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0415
_diffrn_reflns_av_sigmaI/netI    0.0202
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            17821
_diffrn_reflns_theta_full        25.99
_diffrn_reflns_theta_max         25.99
_diffrn_reflns_theta_min         2.32
_exptl_absorpt_coefficient_mu    0.242
_exptl_absorpt_correction_T_max  0.9345
_exptl_absorpt_correction_T_min  0.8593
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(X-RED32, Stoe & Cie, 2002)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.529
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             372
_exptl_crystal_size_max          0.600
_exptl_crystal_size_mid          0.507
_exptl_crystal_size_min          0.380
_refine_diff_density_max         0.179
_refine_diff_density_min         -0.391
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     230
_refine_ls_number_reflns         3069
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0355
_refine_ls_R_factor_gt           0.0330
_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^)+(0.0399P)^2^+0.2343P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0859
_refine_ls_wR_factor_ref         0.0876
_reflns_number_gt                2997
_reflns_number_total             3069
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fj2270.cif
_cod_data_source_block           I
_cod_database_code               2225231
_cod_database_fobs_code          2225231