4-Bromoanilinium hydrogen phthalate
Liang, Zu Pei; Acta Crystallographica Section E 67 (2011) o1430–; doi:10.1107/S1600536811017727

data_2230417
_publ_section_title
;
 4-Bromoanilinium hydrogen phthalate
;
_journal_coeditor_code           LH5245
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1430
_journal_paper_doi               10.1107/S1600536811017727
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C6 H7 Br N +, C8 H5 O4 -'
_chemical_formula_moiety         'C6 H7 Br N +, C8 H5 O4 -'
_chemical_formula_sum            'C14 H12 Br N O4'
_chemical_formula_weight         338.16
_chemical_name_common
;
4-Bromoanilinium hydrogen phthalate
;
_chemical_name_systematic
;
4-Bromoanilinium 2-carboxybenzoate
;
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 106.6710(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.0890(14)
_cell_length_b                   7.6670(7)
_cell_length_c                   14.6900(14)
_cell_measurement_reflns_used    1173
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      20.751
_cell_measurement_theta_min      2.917
_cell_volume                     1412.2(2)
_computing_cell_refinement       'SAINT (Bruker, 1997)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        'SAINT (Bruker, 1997)'
_computing_molecular_graphics
'SHELXTL (Sheldrick, 2008) and PLATON (Spek, 2009)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker SMART CCD'
_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  0.0449
_diffrn_reflns_av_sigmaI/netI    0.0908
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            3555
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.89
_exptl_absorpt_coefficient_mu    2.923
_exptl_absorpt_correction_T_max  0.6213
_exptl_absorpt_correction_T_min  0.3804
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 1997)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.590
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             680
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.37
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.820
_refine_diff_density_min         -0.511
_refine_ls_abs_structure_details 'Flack (1983), 1027 Friedel pairs'
_refine_ls_abs_structure_Flack   0.012(16)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.939
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     186
_refine_ls_number_reflns         2364
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.939
_refine_ls_R_factor_all          0.0805
_refine_ls_R_factor_gt           0.0537
_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^)+(0.0642P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1175
_refine_ls_wR_factor_ref         0.1266
_reflns_number_gt                1659
_reflns_number_total             2364
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh5245.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2'
_cod_database_code               2230417
_cod_database_fobs_code          2230417