Uronium 3-carboxy-4-hydroxybenzenesulfonate
Silambarasan, A.; Kumar, M. Krishna; Chakkaravarthi, G.; Kumar, R. Mohan; Umarani, P. R.; Acta Crystallographica Section E 69 (2013) o1725–; doi:10.1107/S1600536813029474

data_2238698
_publ_section_title
;
 Uronium 3-carboxy-4-hydroxybenzenesulfonate
;
_journal_coeditor_code           BH2485
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1725
_journal_paper_doi               10.1107/S1600536813029474
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'C H5 N2 O + , C7 H5 O6 S -'
_chemical_formula_moiety         'C7 H5 O6 S, C H5 N2 O'
_chemical_formula_sum            'C8 H10 N2 O7 S'
_chemical_formula_weight         278.24
_chemical_name_systematic
;
Uronium 3-carboxy-4-hydroxybenzenesulfonate
;
_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                85.504(3)
_cell_angle_beta                 71.087(2)
_cell_angle_gamma                68.659(2)
_cell_formula_units_Z            2
_cell_length_a                   7.2248(4)
_cell_length_b                   8.7718(5)
_cell_length_c                   10.1549(5)
_cell_measurement_reflns_used    7318
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      32.8
_cell_measurement_theta_min      2.12
_cell_volume                     566.50(5)
_computing_cell_refinement       'SAINT (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT (Bruker, 2004)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.913
_diffrn_measurement_device_type
;
Bruker APEXII CCD
;
_diffrn_measurement_method       '\w and \f scan'
_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  0.0280
_diffrn_reflns_av_sigmaI/netI    0.0227
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            14246
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         33.56
_diffrn_reflns_theta_min         2.12
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.317
_exptl_absorpt_correction_T_max  0.9394
_exptl_absorpt_correction_T_min  0.9110
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2004)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.631
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             288
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.413
_refine_diff_density_min         -0.396
_refine_ls_extinction_coef       0.105(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL-97
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     185
_refine_ls_number_reflns         4079
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0447
_refine_ls_R_factor_gt           0.0367
_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^)+(0.0577P)^2^+0.1089P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1035
_refine_ls_wR_factor_ref         0.1099
_reflns_number_gt                3432
_reflns_number_total             4079
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            bh2485.cif
_cod_data_source_block           I
_cod_database_code               2238698