2-Amino-5-iodopyridinium bromide hemihydrate and 2-amino-5-iodopyridinium chloride monohydrate
Polson, Matthew; Turnbull, Mark M.; Wikaira, Jan L.; Acta Crystallographica Section C 69 (2013) 1152–1156; doi:10.1107/S0108270113020891

data_2019199
_publ_section_title
;
 2-Amino-5-iodopyridinium bromide hemihydrate and 2-amino-5-iodopyridinium
 chloride monohydrate
;
_journal_coeditor_code           YF3045
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1152
_journal_page_last               1156
_journal_paper_doi               10.1107/S0108270113020891
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'C5 H6 I N2 + , Br - , 0.5H2 O'
_chemical_formula_moiety         'C5 H6 I N2 +, Br -, 0.5(H2 O)'
_chemical_formula_sum            'C5 H7 Br I N2 O0.5'
_chemical_formula_weight         309.94
_chemical_name_systematic
;
2-Amino-5-iodopyridinium bromide hemihydrate
;
_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'
_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                 104.457(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   10.531(3)
_cell_length_b                   14.714(5)
_cell_length_c                   11.675(4)
_cell_measurement_reflns_used    8192
_cell_measurement_temperature    163(2)
_cell_measurement_theta_max      27.399
_cell_measurement_theta_min      2.272
_cell_volume                     1751.8(10)
_computing_cell_refinement       'SMART (Siemens, 1996)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        'SHELXTL (Sheldrick, 2008)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
;
SHELXL97 (Sheldrick, 2008), enCIFer (Allen <i>et al.</i>, 2004)
and publCIF (Westrip, 2010)
;
_computing_structure_refinement  'SHELXTL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      163(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_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  0.0257
_diffrn_reflns_av_sigmaI/netI    0.0144
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            21720
_diffrn_reflns_theta_full        26.99
_diffrn_reflns_theta_max         26.99
_diffrn_reflns_theta_min         2.27
_exptl_absorpt_coefficient_mu    8.150
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.75191
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.350
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1144
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.512
_refine_diff_density_min         -0.934
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     212
_refine_ls_number_reflns         3756
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0256
_refine_ls_R_factor_gt           0.0222
_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^)+(0.0199P)^2^+2.9908P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0491
_refine_ls_wR_factor_ref         0.0500
_reflns_number_gt                3396
_reflns_number_total             3756
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            yf3045.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C5 H7 Br I N2 O0.50'
_cod_database_code               2019199