1-Methyl-4-nitraminopyridinium nitrate and 4-nitraminopyridinium methanesulfonate
Zaleski, Jacek; Daszkiewicz, Zdzisław; Kyzioł, Janusz B.; Acta Crystallographica Section C 57 (2001) 754–757; doi:10.1107/S0108270101004784

data_2012028
_publ_section_title
;
 1-Methyl-4-nitraminopyridinium nitrate and 4-nitraminopyridinium
 methanesulfonate
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              754
_journal_page_last               757
_journal_paper_doi               10.1107/S0108270101004784
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          'C5 H6 N3 O2 + , C H3 S O3 -'
_chemical_formula_moiety         'C5 H6 N3 O2 + , C H3 S O3 -'
_chemical_formula_sum            'C6 H9 N3 O5 S'
_chemical_formula_weight         235.22
_chemical_name_systematic
;
4-Nitraminopyridinium methanesulphonate
;
_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'
_audit_creation_method           SHELXL97
_cell_angle_alpha                90
_cell_angle_beta                 97.36(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   11.824(2)
_cell_length_b                   8.138(2)
_cell_length_c                   20.125(4)
_cell_measurement_reflns_used    27
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      14
_cell_measurement_theta_min      10
_cell_volume                     1920.5(7)
_computing_cell_refinement
'Kuma Diffraction Software (Kuma Diffraction, 1997)'
_computing_data_reduction        'Kuma Diffraction Software'
_computing_molecular_graphics    'SHELXTL/PC (Sheldrick, 1990b)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990a)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full .924
_diffrn_measured_fraction_theta_max .924
_diffrn_measurement_device_type  'Kuma KM4'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .017
_diffrn_reflns_av_sigmaI/netI    .009
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            3500
_diffrn_reflns_theta_full        25.10
_diffrn_reflns_theta_max         25.10
_diffrn_reflns_theta_min         1.90
_diffrn_standards_decay_%        2.04
_diffrn_standards_interval_count 50
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    .345
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.627
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             976
_exptl_crystal_size_max          .45
_exptl_crystal_size_mid          .40
_exptl_crystal_size_min          .35
_refine_diff_density_max         .32
_refine_diff_density_min         -.36
_refine_ls_extinction_coef       .0140(10)
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997)'
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     272
_refine_ls_number_reflns         3402
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_all          .038
_refine_ls_R_factor_gt           .033
_refine_ls_shift/su_max          .001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .099
_reflns_number_gt                3022
_reflns_number_total             3402
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gd1147.cif
_cod_data_source_block           V
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2012028
_cod_database_fobs_code          2012028