2-Aminopyridin-1-ium triiodide
Reiss, Guido J.; Leske, Peer B.; Acta Crystallographica Section E 69 (2013) o1060–o1061; doi:10.1107/S1600536813015389

data_2238183
_publ_section_title
;
 2-Aminopyridin-1-ium triiodide
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1060
_journal_page_last               o1061
_journal_paper_doi               10.1107/S1600536813015389
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'C5 H7 N2 +, I3 -'
_chemical_formula_moiety         'C5 H7 N2, I3'
_chemical_formula_sum            'C5 H7 I3 N2'
_chemical_formula_weight         475.83
_chemical_name_systematic
;
2-Aminopyridin-1-ium triiodide
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   difmap
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                117.805(6)
_cell_angle_beta                 90.939(4)
_cell_angle_gamma                109.640(5)
_cell_formula_units_Z            2
_cell_length_a                   8.0446(4)
_cell_length_b                   8.9973(5)
_cell_length_c                   9.1464(4)
_cell_measurement_reflns_used    6254
_cell_measurement_temperature    100.0(10)
_cell_measurement_theta_max      32.6429
_cell_measurement_theta_min      3.0462
_cell_volume                     539.46(6)
_computing_cell_refinement       'CrysAlis PRO (Oxford Diffraction, 2009)'
_computing_data_collection       'CrysAlis PRO (Oxford Diffraction, 2009)'
_computing_data_reduction        'CrysAlis PRO (Oxford Diffraction, 2009)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2012)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL2013 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS2013 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.0(10)
_diffrn_detector_area_resol_mean 16.2711
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  'equatorial mounted graphite'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0209
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            5668
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.300
_diffrn_reflns_theta_min         3.056
_exptl_absorpt_coefficient_mu    8.635
_exptl_absorpt_correction_T_max  0.698
_exptl_absorpt_correction_T_min  0.083
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
[CrysAlis PRO (Oxford Diffraction, 2009)
based on expressions derived
by Clark & Reid (1995)]
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.929
_exptl_crystal_description       plate
_exptl_crystal_F_000             420
_exptl_crystal_size_max          0.4303
_exptl_crystal_size_mid          0.4093
_exptl_crystal_size_min          0.0400
_refine_diff_density_max         0.992
_refine_diff_density_min         -0.588
_refine_ls_extinction_coef       0.0075(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     117
_refine_ls_number_reflns         2186
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.007
_refine_ls_R_factor_all          0.0196
_refine_ls_R_factor_gt           0.0182
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.0150P)^2^+1.5000P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0401
_refine_ls_wR_factor_ref         0.0407
_reflns_number_gt                2078
_reflns_number_total             2186
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hg5319.cif
_cod_data_source_block           I
_cod_database_code               2238183
_cod_database_fobs_code          2238183
_shelx_hkl_checksum              57675
_shelx_res_checksum              57240
_shelxl_version_number           20.13