2-(Benzoylsulfanyl)acetic acid and 2,5-dioxopyrrolidin-1-yl 2-(benzoylsulfanyl)acetate by powder X-ray diffraction studies
Rukiah, Mwaffak; Al-Ktaifani, Mahmoud; Acta Crystallographica Section C 67 (2011) o166–o170; doi:10.1107/S0108270111010328

data_2018076
_publ_section_title
;
 2-(Benzoylsulfanyl)acetic acid and 2,5-dioxopyrrolidin-1-yl
 2-(benzoylsulfanyl)acetate by powder X-ray diffraction studies
;
_journal_coeditor_code           SK3399
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o166
_journal_page_last               o170
_journal_paper_doi               10.1107/S0108270111010328
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C9 H8 O3 S1'
_chemical_formula_moiety         'C9 H8 O3 S1'
_chemical_formula_sum            'C9 H8 O3 S'
_chemical_formula_weight         196.22
_chemical_name_systematic
;
2-(Benzoylsulfanyl)acetic acid
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.0
_cell_angle_beta                 112.6458(6)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   13.3928(14)
_cell_length_b                   5.1432(5)
_cell_length_c                   14.6577(15)
_cell_measurement_pressure       101.3
_cell_measurement_temperature    298
_cell_volume                     931.81(16)
_computing_cell_refinement       'GSAS (Larson & Von Dreele, 2004)'
_computing_data_collection       'WinXPOW (Stoe & Cie, 1999)'
_computing_data_reduction        'WinXPOW (Stoe & Cie, 1999)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'GSAS (Larson & Von Dreele, 2004)'
_computing_structure_solution    'FOX (Favre-Nicolin & \<Cern\'y, 2002)'
_diffrn_ambient_temperature      298
_diffrn_measurement_device_type  'Stoe STADI P transmission'
_diffrn_radiation_monochromator  'Curved Ge(111)'
_diffrn_radiation_type           'Cu K\a~1~'
_diffrn_radiation_wavelength     1.5406
_exptl_absorpt_coefficient_mu    2.875
_exptl_absorpt_correction_T_max  0.30308
_exptl_absorpt_correction_T_min  0.26764
_exptl_absorpt_correction_type   cylinder
_exptl_absorpt_process_details
;
(GSAS; Larson & Von Dreele, 2004)
;
_exptl_crystal_density_diffrn    1.399
_exptl_crystal_F_000             408
_pd_calc_method                  'Rietveld refinement'
_pd_char_colour                  white
_pd_char_particle_morphology     'fine powder (visual estimate)'
_pd_instr_dist_mono/spec         230
_pd_instr_dist_spec/detc         220
_pd_instr_dist_src/mono          260
_pd_instr_location
;
Chemistry Department
 Atomic Energy Commission
 Damascus
 P.O.Box 6091
 Syrian Arab Republic
;
_pd_meas_2theta_range_inc        0.01
_pd_meas_2theta_range_max        79.99
_pd_meas_2theta_range_min        5.0
_pd_meas_number_of_points        7500
_pd_meas_scan_method             step
_pd_phase_name                   MAG3_S1
_pd_prep_pressure                101.3
_pd_prep_temperature             298
_pd_proc_2theta_range_inc        0.01
_pd_proc_2theta_range_max        79.9688
_pd_proc_2theta_range_min        4.9788
_pd_proc_info_datetime           2010-09-19T10:11:40
_pd_proc_info_excluded_regions   none
_pd_proc_ls_background_function
;   GSAS Background function number 1 with 23 terms.
 Shifted Chebyshev function of 1st kind
      1:    1268.82     2:   -1180.75     3:    484.308     4:   -94.8014
      5:    1.00817     6:    24.6118     7:   -21.3745     8:   -6.45230
      9:   -6.78234    10:    34.6736    11:   -41.4903    12:    16.6539
     13:    9.04912    14:   -13.7067    15:    10.9300    16:  -0.511284
     17:   -9.05939    18:    11.5886    19:   -2.56693    20:   -8.44798
     21:    2.93007    22:    5.08712    23:   -7.59728
;
_pd_proc_ls_peak_cutoff          0.00100
_pd_proc_ls_pref_orient_corr     'Spherical harmonics fonction'
_pd_proc_ls_profile_function
;
CW Profile function number 4 with 21 terms
Pseudo-Voigt profile coefficients as parameterized in
Thompson <i>et al.</i> (1987). Asymmetry correction of Finger <i>et
al.</i> (1994).
Microstrain broadening by Stephens (1999)
Peak tails are ignored  where the intensity is below 0.0010 times the peak
Aniso. broadening axis   0.0   0.0   1.0
;
_pd_proc_ls_prof_R_factor        0.0218
_pd_proc_ls_prof_wR_expected     0.0260
_pd_proc_ls_prof_wR_factor       0.0284
_pd_proc_number_of_points        7500
_pd_proc_wavelength              1.54060
_pd_spec_mounting                'powder loaded between two Mylar foils'
_pd_spec_mount_mode              transmission
_pd_spec_shape                   flat_sheet
_pd_spec_size_axial              7.0
_pd_spec_size_equat              7.0
_refine_diff_density_max         0.147
_refine_diff_density_min         -0.139
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.10
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     133
_refine_ls_number_restraints     13
_refine_ls_shift/su_max          0.04
_refine_ls_shift/su_mean         0.00
_refine_ls_weighting_scheme      sigma
_reflns_number_total             562
_cod_data_source_file            sk3399.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2018076