Salts of 2-amino-5-iodopyridinium
Mukda, Benjamin A.; Dickie, Diane A.; Turnbull, Mark M.; Acta Crystallographica Section E Crystallographic Communications 80 (2024) 1230–1234; doi:10.1107/S2056989024010259

data_2023296
_publ_section_title
;
 Salts of 2-amino-5-iodopyridinium
;
_journal_issue                   11
_journal_name_full
'Acta Crystallographica Section E Crystallographic Communications'
_journal_page_first              1230
_journal_page_last               1234
_journal_paper_doi               10.1107/S2056989024010259
_journal_volume                  80
_journal_year                    2024
_chemical_formula_iupac          'C5 H6 I N2 +, Br -'
_chemical_formula_moiety         'C5 H6 I N2 +, Br -'
_chemical_formula_sum            'C5 H6 Br I N2'
_chemical_formula_weight         300.93
_chemical_name_systematic
;
2-Amino-5-iodopyridinium bromide
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2019/3
_cell_angle_alpha                93.3762(12)
_cell_angle_beta                 104.1108(11)
_cell_angle_gamma                96.4297(12)
_cell_formula_units_Z            2
_cell_length_a                   5.2152(2)
_cell_length_b                   7.8039(3)
_cell_length_c                   10.1294(4)
_cell_measurement_reflns_used    9950
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.51
_cell_measurement_theta_min      2.64
_cell_volume                     395.71(3)
_computing_cell_refinement
;
SAINT V8.40B (Bruker, 2022)
;
_computing_data_collection
;
Bruker Instrument Service v8.5.0.27 & APEX4 v2022.10-1 (Bruker, 2022)
;
_computing_data_reduction
;
SAINT 8.40B (Bruker, 2022)
;
_computing_structure_refinement
;
<i>SHELXL2019/2</i> (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS2014 (Sheldrick 2008)
;
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 CPAD
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'Kappa four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE dual wavelength Mo/Cu'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  'HELIOS double bounce multilayer mirror'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0249
_diffrn_reflns_av_unetI/netI     0.0199
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            13418
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.506
_diffrn_reflns_theta_min         2.081
_diffrn_source                   'microfocus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    9.012
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6046
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Krause <i>et al.</i>,  2015)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.526
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             276
_exptl_crystal_size_max          0.241
_exptl_crystal_size_mid          0.205
_exptl_crystal_size_min          0.076
_refine_diff_density_max         0.482
_refine_diff_density_min         -0.501
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.106
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     91
_refine_ls_number_reflns         2412
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.106
_refine_ls_R_factor_all          0.0129
_refine_ls_R_factor_gt           0.0124
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+0.2575P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0287
_refine_ls_wR_factor_ref         0.0289
_reflns_number_gt                2346
_reflns_number_total             2412
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            zn2039.cif
_cod_data_source_block           1
_cod_database_code               2023296
_shelx_estimated_absorpt_t_min   0.220
_shelx_estimated_absorpt_t_max   0.548
_shelx_hkl_checksum              80945
_shelx_res_checksum              68184