2,2'-Bipyridinium 2-carboxy-4,6-dinitrophenolate
Wen-Dong Song; Xian-Xia Guo; Li Yu; Acta Crystallographica Section E 63 (2007) o1890–o1891; doi:10.1107/S1600536807011981

data_2213062
_publ_section_title
;
 2,2'-Bipyridinium 2-carboxy-4,6-dinitrophenolate
;
_journal_coeditor_code           XU2209
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1890
_journal_page_last               o1891
_journal_paper_doi               10.1107/S1600536807011981
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C10 H9 N2 +, C7 H3 N2 O7 -'
_chemical_formula_moiety         'C10 H9 N2 +, C7 H3 N2 O7 -'
_chemical_formula_sum            'C17 H12 N4 O7'
_chemical_formula_weight         384.31
_chemical_name_systematic
;
2,2'-Bipyridinium 2-carboxy-4,6-dinitrophenolate
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.3611(2)
_cell_length_b                   7.8658(2)
_cell_length_c                   28.1797(9)
_cell_measurement_reflns_used    1962
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.3
_cell_measurement_theta_min      2.6
_cell_volume                     1631.63(8)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker,1998)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Bruker, 1998)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.00
_diffrn_measured_fraction_theta_max 1.00
_diffrn_measurement_device_type  'Bruker APEXII 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  0.056
_diffrn_reflns_av_sigmaI/netI    0.052
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            9010
_diffrn_reflns_theta_full        27.9
_diffrn_reflns_theta_max         27.87
_diffrn_reflns_theta_min         2.69
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.125
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.564
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             792
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.26
_refine_diff_density_min         -0.19
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.985
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     261
_refine_ls_number_reflns         2255
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.985
_refine_ls_R_factor_all          0.096
_refine_ls_R_factor_gt           0.051
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0521P)^2^+0.2945P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.102
_refine_ls_wR_factor_ref         0.121
_reflns_number_gt                1427
_reflns_number_total             2255
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            xu2209.cif
_cod_data_source_block           I
_cod_database_code               2213062
_cod_database_fobs_code          2213062