3-Carboxyanilinium 3-carboxy-4-hydroxybenzenesulfonate: the 1:1 proton-transfer compound of 5-sulfosalicylic acid with 3-aminobenzoic acid
Graham Smith; Acta Crystallographica Section E 61 (2005) o3398–o3400; doi:10.1107/S1600536805029491

data_2206883
_publ_section_title
;
 3-Carboxyanilinium 3-carboxy-4-hydroxybenzenesulfonate: the 1:1
 proton-transfer compound of 5-sulfosalicylic acid with 3-aminobenzoic
 acid
;
_journal_coeditor_code           BT6739
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3398
_journal_page_last               o3400
_journal_paper_doi               10.1107/S1600536805029491
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'C7 H8 N O2 +, C7 H5 O6 S -'
_chemical_formula_moiety         'C7 H8 N O2 +, C7 H5 O6 S -'
_chemical_formula_sum            'C14 H13 N O8 S'
_chemical_formula_weight         355.31
_chemical_melting_point          541
_chemical_name_common            '3-carboxyanilinium 5-sulfosalicylate'
_chemical_name_systematic
;
3-carboxyanilinium 3-carboxy-4-hydroxybenzenesulfonate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'SHELXL97 (Sheldrick, 1997)'
_cell_angle_alpha                90.00
_cell_angle_beta                 97.35(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.3325(14)
_cell_length_b                   31.430(5)
_cell_length_c                   6.3749(18)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    297(2)
_cell_measurement_theta_max      17.5
_cell_measurement_theta_min      10.3
_cell_volume                     1457.1(6)
_computing_cell_refinement
;
MSC/AFC Diffractometer Control Software
;
_computing_data_collection
;
MSC/AFC Diffractometer Control Software  (Molecular Structure Corporation,
1999)
;
_computing_data_reduction
;
TEXSAN for Windows (Molecular Structure Corporation, 1999)
;
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  PLATON
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare, 1994)'
_diffrn_ambient_temperature      297(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Rigaku AFC-7R'
_diffrn_measurement_method       \w--2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0401
_diffrn_reflns_av_sigmaI/netI    0.0788
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            3013
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         25.0
_diffrn_reflns_theta_min         2.59
_diffrn_standards_decay_%        15.8
_diffrn_standards_interval_time  150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.269
_exptl_absorpt_correction_T_max  0.9814
_exptl_absorpt_correction_T_min  0.9357
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details
'(TEXSAN for Windows; Molecular Structure Corporation, 1999)'
_exptl_crystal_colour            'pale brown'
_exptl_crystal_density_diffrn    1.620
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             736
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.280
_refine_diff_density_min         -0.365
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.897
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     241
_refine_ls_number_reflns         2573
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.897
_refine_ls_R_factor_all          0.0953
_refine_ls_R_factor_gt           0.0451
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.1P)^2^+5.4071P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1160
_refine_ls_wR_factor_ref         0.1580
_reflns_number_gt                1655
_reflns_number_total             2573
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt6739.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2206883
_cod_database_fobs_code          2206883