4-Aminopyridinium nitrate
Rademeyer, Melanie; Acta Crystallographica Section E 61 (2005) o2496–o2498; doi:10.1107/S1600536805020660

data_2206331
_publ_section_title
;
 4-Aminopyridinium nitrate
;
_journal_coeditor_code           AC6179
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2496
_journal_page_last               o2498
_journal_paper_doi               10.1107/S1600536805020660
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'C5 H7 N2 + , N O3 -'
_chemical_formula_moiety         'C5 H7 N2 + , N O3 -'
_chemical_formula_sum            'C5 H7 N3 O3'
_chemical_formula_weight         157.14
_chemical_name_systematic
;
4-Aminopyridinium nitrate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 93.60(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.192(4)
_cell_length_b                   6.996(4)
_cell_length_c                   10.869(5)
_cell_measurement_reflns_used    209
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      30
_cell_measurement_theta_min      2
_cell_volume                     697.6(6)
_computing_cell_refinement       'CrysAlis CCD'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2003)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction, 2003)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material
'WinGX (Farrugia, 1999) and PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXL97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.936
_diffrn_measurement_device_type  'Oxford Excalibur2'
_diffrn_measurement_method       \w/2\q
_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  0.0361
_diffrn_reflns_av_sigmaI/netI    0.0535
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            6090
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         31.78
_diffrn_reflns_theta_min         4.18
_diffrn_standards_decay_%        <2
_exptl_absorpt_coefficient_mu    0.125
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.496
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             328
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.219
_refine_diff_density_min         -0.231
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.943
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     108
_refine_ls_number_reflns         2220
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.943
_refine_ls_R_factor_all          0.0860
_refine_ls_R_factor_gt           0.0477
_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^)+(0.0545P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1019
_refine_ls_wR_factor_ref         0.1158
_reflns_number_gt                1369
_reflns_number_total             2220
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ac6179.cif
_cod_data_source_block           I
_cod_original_cell_volume        697.5(6)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2206331
_cod_database_fobs_code          2206331