2-Acetylpyridinium bromanilate
Thomas, Lynne H.; Boyle, Bryan; Clive, Lesley A.; Collins, Anna; Currie, Lynsey D.; Gogol, Malgorzata; Hastings, Claire; Jones, Andrew O. F.; Kennedy, Jennifer L.; Kerr, Graham B.; Kidd, Alastair; Lawton, Lorreta M.; Macintyre, Susan J.; MacLean, Niall M.; Martin, Alan R. G.; McGonagle, Kate; Melrose, Samantha; Rew, Gaius A.; Robinson, Colin W.; Schmidtmann, Marc; Turnbull, Felicity B.; Williams, Lewis G.; Wiseman, Alan Y.; Wocial, Malgorzata H.; Wilson, Chick C.; Acta Crystallographica Section E 65 (2009) o1218–; doi:10.1107/S1600536809016456

data_2222016
_publ_section_title
;
 2-Acetylpyridinium bromanilate
;
_journal_coeditor_code           HB2948
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1218
_journal_paper_doi               10.1107/S1600536809016456
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C7 H8 N O +, C6 H Br2 O4 -'
_chemical_formula_moiety         'C7 H8 N O +, C6 H Br2 O4 -'
_chemical_formula_sum            'C13 H9 Br2 N O5'
_chemical_formula_weight         419.03
_chemical_name_systematic
;
2-Acetylpyridinium bromanilate
;
_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   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 112.396(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.1323(5)
_cell_length_b                   13.3821(7)
_cell_length_c                   12.2287(7)
_cell_measurement_reflns_used    13698
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      55.21
_cell_measurement_theta_min      6.09
_cell_volume                     1381.74(13)
_computing_cell_refinement       'CrystalClear (Rigaku/MSC, 2008)'
_computing_data_collection       'CrystalClear (Rigaku/MSC, 2008)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC, 2008)'
_computing_molecular_graphics
'ORTEP-3 (Farrugia, 1997) and Mercury (Macrae <i>et al.</i>,  2006)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type
;
Rigaku R-AXIS RAPID IP
;
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.036
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            17193
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.04
_exptl_absorpt_coefficient_mu    5.887
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.561
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(CrystalClear; Rigaku/MSC, 2008)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.014
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             816
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.427
_refine_diff_density_min         -0.307
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.04
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     219
_refine_ls_number_reflns         3156
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.04
_refine_ls_R_factor_all          0.0268
_refine_ls_R_factor_gt           0.0216
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0229P)^2^+0.7894P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0499
_reflns_number_gt                2793
_reflns_number_total             3156
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb2948.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2222016
_cod_database_fobs_code          2222016