2-[(2-Carboxyphenyl)sulfanyl]acetic acid
Zhan, Cai-Hong; Chen, Ling-Xian; Feng, Yun-Long; Acta Crystallographica Section E 65 (2009) o2315–; doi:10.1107/S1600536809034126

data_2223259
_publ_section_title
;
 2-[(2-Carboxyphenyl)sulfanyl]acetic acid
;
_journal_coeditor_code           AT2858
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2315
_journal_paper_doi               10.1107/S1600536809034126
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C9 H8 O4 S'
_chemical_formula_moiety         'C9 H8 O4 S'
_chemical_formula_sum            'C9 H8 O4 S'
_chemical_formula_weight         212.22
_chemical_name_systematic
;
2-[(2-Carboxyphenyl)sulfanyl]acetic acid
;
_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                69.980(4)
_cell_angle_beta                 81.959(6)
_cell_angle_gamma                79.732(6)
_cell_formula_units_Z            2
_cell_length_a                   5.1786(5)
_cell_length_b                   9.2973(9)
_cell_length_c                   10.4776(11)
_cell_measurement_reflns_used    5343
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.71
_cell_measurement_theta_min      2.08
_cell_volume                     464.69(8)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'APEX2 (Bruker, 2002)'
_computing_data_reduction        'SAINT (Bruker, 2002)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_device_type  'Bruker APEXII'
_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  0.0241
_diffrn_reflns_av_sigmaI/netI    0.0250
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            6609
_diffrn_reflns_theta_full        27.71
_diffrn_reflns_theta_max         27.71
_diffrn_reflns_theta_min         2.08
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.332
_exptl_absorpt_correction_T_max  0.952
_exptl_absorpt_correction_T_min  0.910
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.517
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             220
_exptl_crystal_size_max          0.334
_exptl_crystal_size_mid          0.238
_exptl_crystal_size_min          0.147
_refine_diff_density_max         0.649
_refine_diff_density_min         -0.344
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.185
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     133
_refine_ls_number_reflns         2110
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.184
_refine_ls_R_factor_all          0.0774
_refine_ls_R_factor_gt           0.0737
_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^)+(0.0736P)^2^+1.2589P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2198
_refine_ls_wR_factor_ref         0.2218
_reflns_number_gt                1941
_reflns_number_total             2110
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            at2858.cif
_cod_data_source_block           I
_cod_database_code               2223259
_cod_database_fobs_code          2223259