4-(2-Hydroxyethyl)anilinium 3-carboxy-4-hydroxybenzenesulfonate monohydrate
Smith, Graham; Wermuth, Urs D.; Acta Crystallographica Section E 65 (2009) o3209–; doi:10.1107/S1600536809049745

data_2224468
_publ_section_title
;
 4-(2-Hydroxyethyl)anilinium 3-carboxy-4-hydroxybenzenesulfonate
 monohydrate
;
_journal_coeditor_code           TK2580
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3209
_journal_paper_doi               10.1107/S1600536809049745
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C8 H12 N O +, C7 H5 O6 S -, H2 O'
_chemical_formula_moiety         'C8 H12 N O +, C7 H5 O6 S -, H2 O'
_chemical_formula_sum            'C15 H19 N O8 S'
_chemical_formula_weight         373.37
_chemical_melting_point          498
_chemical_name_systematic
;
4-(2-Hydroxyethyl)anilinium 3-carboxy-4-hydroxybenzenesulfonate monohydrate
;
_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           SHELXL97
_cell_angle_alpha                102.169(6)
_cell_angle_beta                 98.538(6)
_cell_angle_gamma                101.366(6)
_cell_formula_units_Z            2
_cell_length_a                   7.7412(6)
_cell_length_b                   8.7977(6)
_cell_length_c                   12.8330(8)
_cell_measurement_reflns_used    4875
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      28.8
_cell_measurement_theta_min      3.2
_cell_volume                     820.97(11)
_computing_cell_refinement
'<i>CrysAlis Pro</i> (Oxford Diffraction (2009)'
_computing_data_collection
'<i>CrysAlis Pro</i> (Oxford Diffraction (2009)'
_computing_data_reduction
'<i>CrysAlis Pro</i> (Oxford Diffraction (2009)'
_computing_molecular_graphics    '<i>PLATON</i> (Spek, 2009)'
_computing_publication_material  '<i>PLATON</i> (Spek, 2009)'
_computing_structure_refinement
'SHELXL97 (Sheldrick, 2008) within <i>WinGX</i> (Farrugia, 1999)'
_computing_structure_solution    '<i>SIR92</i> (Altomare <i>et al.</i>,  1994)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Oxford Diffraction Gemini-S CCD-detector'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.022
_diffrn_reflns_av_sigmaI/netI    0.024
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            10214
_diffrn_reflns_theta_full        26.0
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         3.21
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.243
_exptl_absorpt_correction_T_max  0.980
_exptl_absorpt_correction_T_min  0.934
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Sheldrick, 1996)'
_exptl_crystal_colour            'pale brown'
_exptl_crystal_density_diffrn    1.510
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             392
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.295
_refine_diff_density_min         -0.304
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.985
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     258
_refine_ls_number_reflns         3215
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.085
_refine_ls_R_factor_all          0.0401
_refine_ls_R_factor_gt           0.0316
_refine_ls_shift/su_max          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^)+(0.0575P)^2^+0.1198P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0834
_refine_ls_wR_factor_ref         0.0865
_reflns_number_gt                2756
_reflns_number_total             3215
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            tk2580.cif
_cod_data_source_block           I
_cod_database_code               2224468
_cod_database_fobs_code          2224468