2-Amino-5-bromopyridinium 2-carboxybenzoate
Quah, Ching Kheng; Hemamalini, Madhukar; Fun, Hoong-Kun; Acta Crystallographica Section E 66 (2010) o2269–o2270; doi:10.1107/S1600536810030977

data_2227199
_publ_section_title
;
 2-Amino-5-bromopyridinium 2-carboxybenzoate
;
_journal_coeditor_code           BT5311
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2269
_journal_page_last               o2270
_journal_paper_doi               10.1107/S1600536810030977
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C5 H6 Br N2 +, C8 H5 O4 -'
_chemical_formula_moiety         'C5 H6 Br N2 +, C8 H5 O4 -'
_chemical_formula_sum            'C13 H11 Br N2 O4'
_chemical_formula_weight         339.15
_chemical_name_systematic
;
2-Amino-5-bromopyridinium 2-carboxybenzoate
;
_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                82.269(2)
_cell_angle_beta                 83.969(2)
_cell_angle_gamma                87.845(2)
_cell_formula_units_Z            4
_cell_length_a                   9.0192(4)
_cell_length_b                   10.2689(5)
_cell_length_c                   14.4092(6)
_cell_measurement_reflns_used    9951
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      27.71
_cell_measurement_theta_min      2.30
_cell_volume                     1314.72(10)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
;
SHELXTL (Sheldrick, 2008) and PLATON (Spek, 2009)
;
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type
;
Bruker SMART APEXII CCD area-detector diffractometer
;
_diffrn_measurement_method       '\f and \w scans'
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0545
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            7631
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         1.43
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.142
_exptl_absorpt_correction_T_max  0.7400
_exptl_absorpt_correction_T_min  0.5256
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Bruker, 2009)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.713
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             680
_exptl_crystal_size_max          0.235
_exptl_crystal_size_mid          0.197
_exptl_crystal_size_min          0.102
_refine_diff_density_max         1.139
_refine_diff_density_min         -1.253
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     364
_refine_ls_number_reflns         7631
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.088
_refine_ls_R_factor_all          0.0940
_refine_ls_R_factor_gt           0.0674
_refine_ls_shift/su_max_lt       0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0079P)^2^+15.1445P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1826
_refine_ls_wR_factor_ref         0.1944
_reflns_number_gt                5583
_reflns_number_total             7631
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt5311.cif
_cod_data_source_block           I
_cod_database_code               2227199
_cod_database_fobs_code          2227199