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_2023297
_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) [Co Br0.51 Cl2.48 (C5 H5 I N2)]'
_chemical_formula_moiety         'C5 H6 I N2 +, C5 H5 Br0.51 Cl2.48 Co I1 N2 -'
_chemical_formula_sum            'C10 H11 Br0.51 Cl2.48 Co I2 N4'
_chemical_formula_weight         629.20
_chemical_name_systematic
;
2-Amino-5-iodopyridinium
(2-amino-5-iodopyridine-\k<i>N</i>^1^)bromido/chlorido(0.51/2.48)cobalt(II)
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 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                90
_cell_angle_beta                 107.336(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.6998(7)
_cell_length_b                   13.5527(8)
_cell_length_c                   13.8518(11)
_cell_measurement_reflns_used    5517
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.27
_cell_measurement_theta_min      2.66
_cell_volume                     1738.2(2)
_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 0.999
_diffrn_measured_fraction_theta_max 0.996
_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  0.0477
_diffrn_reflns_av_unetI/netI     0.0507
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            15915
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.334
_diffrn_reflns_theta_min         2.152
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    6.099
_exptl_absorpt_correction_T_max  0.4920
_exptl_absorpt_correction_T_min  0.4132
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Krause <i>et al.</i>,  2015)
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    2.404
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1169
_exptl_crystal_size_max          0.114
_exptl_crystal_size_mid          0.072
_exptl_crystal_size_min          0.055
_refine_diff_density_max         1.220
_refine_diff_density_min         -0.775
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     216
_refine_ls_number_reflns         4318
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.084
_refine_ls_R_factor_all          0.0640
_refine_ls_R_factor_gt           0.0402
_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^)+(0.0334P)^2^+3.1822P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0820
_refine_ls_wR_factor_ref         0.0903
_reflns_number_gt                3139
_reflns_number_total             4318
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            zn2039.cif
_cod_data_source_block           2
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2023297
_shelx_estimated_absorpt_t_min   0.543
_shelx_estimated_absorpt_t_max   0.730
_shelx_hkl_checksum              84745
_shelx_res_checksum              18849