<i>trans</i>-4,4'-Azopyridine <i>N</i>,<i>N</i>'-dioxide dihydrochloride
Song, Hui-Hua; Ma, Bao-Qing; Acta Crystallographica Section E 63 (2007) o1332–o1333; doi:10.1107/S1600536807006630

data_2212700
_publ_section_title
;
 <i>trans</i>-4,4'-Azopyridine <i>N</i>,<i>N</i>'-dioxide
 dihydrochloride
;
_journal_coeditor_code           SJ2220
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1332
_journal_page_last               o1333
_journal_paper_doi               10.1107/S1600536807006630
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C10 H10 N4 O2 2+ , 2Cl -'
_chemical_formula_moiety         'C10 H10 N4 O2 2+ , 2Cl -'
_chemical_formula_sum            'C10 H10 Cl2 N4 O2'
_chemical_formula_weight         289.12
_chemical_name_common
;
trans-4,4'-Azopyridine N,N'-dioxide dihydrochloride
;
_chemical_name_systematic
;
trans-1,1'-Dihydroxy-4,4'-diazenediyldipyridinium dichloride
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 97.520(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   5.2681(8)
_cell_length_b                   12.9203(18)
_cell_length_c                   9.2022(14)
_cell_measurement_reflns_used    6026
_cell_measurement_temperature    298.0(10)
_cell_measurement_theta_max      27.00
_cell_measurement_theta_min      2.73
_cell_volume                     620.96(16)
_computing_cell_refinement       'SAINT (Siemens, 1994)'
_computing_data_collection       'SMART (Siemens, 1994)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL97
_computing_publication_material  SHELXTL97
_computing_structure_refinement  SHELXTL97
_computing_structure_solution    'SHELXTL97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298.0(10)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART 1000 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  0.0768
_diffrn_reflns_av_sigmaI/netI    0.0354
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            6026
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         2.73
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.522
_exptl_absorpt_correction_T_max  0.967
_exptl_absorpt_correction_T_min  0.921
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.546
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             296
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.362
_refine_diff_density_min         -0.341
_refine_ls_extinction_coef       0.076(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXTL97 (Sheldrick, 1997)'
_refine_ls_goodness_of_fit_ref   1.103
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     113
_refine_ls_number_reflns         1359
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.106
_refine_ls_R_factor_all          0.0550
_refine_ls_R_factor_gt           0.0507
_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^)+(0.0481P)^2^+0.3949P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1227
_refine_ls_wR_factor_ref         0.1258
_reflns_number_gt                1213
_reflns_number_total             1359
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sj2220.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2212700
_cod_database_fobs_code          2212700