2-Amino-5-methylpyridinium dibromoiodate
Haddad, Salim F.; Ali, Basem F.; Al-Far, Rawhi; Acta Crystallographica Section E 68 (2012) o2786–; doi:10.1107/S1600536812036136

data_2236552
_publ_section_title
;
 2-Amino-5-methylpyridinium dibromoiodate
;
_journal_coeditor_code           PV2581
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2786
_journal_paper_doi               10.1107/S1600536812036136
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C6 H9 N2 +, Br2 I -'
_chemical_formula_moiety         'C6 H9 N2 +, Br2 I -'
_chemical_formula_sum            'C6 H9 Br2 I N2'
_chemical_formula_weight         395.85
_chemical_name_common            (2-A-5-MepyrH).IBr2
_chemical_name_systematic
;
2-Amino-5-methylpyridinium dibromoiodate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                105.107(16)
_cell_angle_beta                 115.371(16)
_cell_angle_gamma                98.241(15)
_cell_formula_units_Z            2
_cell_length_a                   8.3648(13)
_cell_length_b                   8.4233(16)
_cell_length_c                   9.2321(16)
_cell_measurement_reflns_used    1406
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.9938
_cell_measurement_theta_min      3.2322
_cell_volume                     542.6(2)
_computing_cell_refinement       'CrysAlis PRO (Agilent, 2011)'
_computing_data_collection       'CrysAlis PRO (Agilent, 2011)'
_computing_data_reduction        'CrysAlis PRO (Agilent, 2011)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.0534
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Agilent Xcalibur Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0290
_diffrn_reflns_av_sigmaI/netI    0.0531
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            4283
_diffrn_reflns_theta_full        29.06
_diffrn_reflns_theta_max         29.06
_diffrn_reflns_theta_min         3.24
_diffrn_standards_decay_%        0.0
_exptl_absorpt_coefficient_mu    10.262
_exptl_absorpt_correction_T_max  0.045
_exptl_absorpt_correction_T_min  0.011
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Agilent, 2011)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.422
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             364
_exptl_crystal_size_max          0.54431
_exptl_crystal_size_mid          0.3901
_exptl_crystal_size_min          0.3015
_refine_diff_density_max         1.170
_refine_diff_density_min         -0.850
_refine_ls_extinction_coef       0.0292(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     102
_refine_ls_number_reflns         2465
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.0626
_refine_ls_R_factor_gt           0.0404
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0350P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0829
_refine_ls_wR_factor_ref         0.0957
_reflns_number_gt                1777
_reflns_number_total             2465
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            pv2581.cif
_cod_data_source_block           I
_cod_original_cell_volume        542.7(2)
_cod_database_code               2236552
_cod_database_fobs_code          2236552