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_2019200
_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 +, Cl -, H2 O, 0.375H Cl'
_chemical_formula_moiety         'C5 H6 I N2 +, Cl -, H2 O, 0.375(H Cl)'
_chemical_formula_sum            'C5 H8.375 Cl1.375 I N2 O'
_chemical_formula_weight         292.61
_chemical_name_systematic
;
2-Amino-5-iodopyridinium chloride monohydrate hydrochloric acid 0.375-solvate
;
_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                 94.904(11)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   4.177(2)
_cell_length_b                   12.972(7)
_cell_length_c                   17.601(10)
_cell_measurement_reflns_used    8192
_cell_measurement_temperature    163(2)
_cell_measurement_theta_max      26.361
_cell_measurement_theta_min      2.323
_cell_volume                     950.2(9)
_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 0.985
_diffrn_measured_fraction_theta_max 0.985
_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  0.0333
_diffrn_reflns_av_sigmaI/netI    0.0147
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -2
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            11816
_diffrn_reflns_theta_full        26.38
_diffrn_reflns_theta_max         26.38
_diffrn_reflns_theta_min         2.32
_exptl_absorpt_coefficient_mu    3.674
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.795431
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.045
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             558
_exptl_crystal_size_max          0.77
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.485
_refine_diff_density_min         -0.958
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.153
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     127
_refine_ls_number_reflns         1910
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.158
_refine_ls_R_factor_all          0.0243
_refine_ls_R_factor_gt           0.0224
_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^)+(0.0305P)^2^+1.5217P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0595
_refine_ls_wR_factor_ref         0.0608
_reflns_number_gt                1779
_reflns_number_total             1910
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            yf3045.cif
_cod_data_source_block           2
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C5 H8.375 Cl1.375 I N2 O1'
_cod_database_code               2019200