Hydronium 2-Carboxybenzenesulfonate
Ng, Seik Weng; Acta Crystallographica Section C 53 (1997) 633–634; doi:10.1107/S0108270196015326

data_2006130
_publ_section_title
;
 Hydronium 2-Carboxybenzenesulfonate
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              633
_journal_page_last               634
_journal_paper_doi               10.1107/S0108270196015326
_journal_volume                  53
_journal_year                    1997
_chemical_formula_iupac          'H3 O1 1+, C7 H5 O5 S 1-'
_chemical_formula_moiety         '[OH3]^+^ [C7 H5 O5 S]^-^'
_chemical_formula_sum            'C7 H8 O6 S'
_chemical_formula_weight         220.19
_chemical_name_common            '2-Sulfobenzoic acid hydrate'
_chemical_name_systematic
;
 Hydronium hydrogen 2-sulfobenzoate
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_audit_creation_method           SHELXL
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   10.5774(4)
_cell_length_b                   7.0688(3)
_cell_length_c                   25.6200(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    300
_cell_measurement_theta_max      13.0
_cell_measurement_theta_min      12.0
_cell_volume                     1915.60(13)
_computing_cell_refinement       'CAD-4 VAX/PC'
_computing_data_collection       'CAD-4 VAX/PC (Enraf-Nonius, 1988)'
_computing_data_reduction
'NRCVAX (Gabe, Le Page, Charland, Lee & White 1989)'
_computing_molecular_graphics    'ZORTEP (Zsolnai & Pritzkow, 1996)'
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      300
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0188
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            1681
_diffrn_reflns_theta_max         24.96
_diffrn_reflns_theta_min         1.59
_diffrn_standards_decay_%        0.4
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.339
_exptl_absorpt_correction_T_max  0.906
_exptl_absorpt_correction_T_min  0.874
_exptl_absorpt_correction_type   '\y scan (North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            block
_exptl_crystal_density_diffrn    1.527
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       colorless
_exptl_crystal_F_000             912
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.29
_refine_diff_density_max         0.225
_refine_diff_density_min         -0.320
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.032
_refine_ls_goodness_of_fit_obs   1.085
_refine_ls_hydrogen_treatment    'All H atoms refined'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     159
_refine_ls_number_reflns         1681
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_restrained_S_obs      1.085
_refine_ls_R_factor_all          0.0488
_refine_ls_R_factor_obs          .0393
_refine_ls_shift/esd_max         0.002
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
;
calc w = 1/[\s^2^(Fo^2^) + (0.0709P)^2^ + 0.7926P]
where P = (Fo^2^ + 2Fc^2^)/3
;
_refine_ls_wR_factor_all         0.1121
_refine_ls_wR_factor_obs         .1057
_reflns_number_observed          1381
_reflns_number_total             1681
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            kh1131.cif
_cod_data_source_block           ipt167
_cod_original_cell_volume        1915.60(10)
_cod_database_code               2006130