2,2'-(<i>p</i>-Phenylenedithio)diacetic acid
Yin, Jian-Ling; Feng, Yun-Long; Acta Crystallographica Section E 65 (2009) o1206–; doi:10.1107/S1600536809015967

data_2221885
_publ_section_title
;
 2,2'-(<i>p</i>-Phenylenedithio)diacetic acid
;
_journal_coeditor_code           AT2772
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1206
_journal_paper_doi               10.1107/S1600536809015967
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C10 H10 O4 S2'
_chemical_formula_moiety         'C10 H10 O4 S2'
_chemical_formula_sum            'C10 H10 O4 S2'
_chemical_formula_weight         258.30
_chemical_name_systematic
;
2,2'-(<i>p</i>-Phenylenedithio)diacetic 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                79.809(5)
_cell_angle_beta                 70.738(4)
_cell_angle_gamma                76.112(4)
_cell_formula_units_Z            1
_cell_length_a                   5.5633(4)
_cell_length_b                   6.9311(5)
_cell_length_c                   7.6173(6)
_cell_measurement_reflns_used    2874
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.63
_cell_measurement_theta_min      2.85
_cell_volume                     267.64(4)
_computing_cell_refinement       'SAINT (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT (Bruker, 2004)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.973
_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
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_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
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_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            3837
_diffrn_reflns_theta_full        27.63
_diffrn_reflns_theta_max         27.63
_diffrn_reflns_theta_min         2.85
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.491
_exptl_absorpt_correction_T_max  .908
_exptl_absorpt_correction_T_min  .839
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.603
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             134
_exptl_crystal_size_max          .471
_exptl_crystal_size_mid          .298
_exptl_crystal_size_min          .197
_refine_diff_density_max         0.190
_refine_diff_density_min         -0.263
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     77
_refine_ls_number_reflns         1209
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.090
_refine_ls_R_factor_all          0.0283
_refine_ls_R_factor_gt           0.0267
_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^)+(0.0362P)^2^+0.0845P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0722
_refine_ls_wR_factor_ref         0.0734
_reflns_number_gt                1136
_reflns_number_total             1209
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            at2772.cif
_cod_data_source_block           I
_cod_original_cell_volume        267.64(3)
_cod_database_code               2221885
_cod_database_fobs_code          2221885