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_2018077
_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          'C13 H11 N O5 S'
_chemical_formula_moiety         'C13 H11 N O5 S'
_chemical_formula_sum            'C13 H11 N O5 S'
_chemical_formula_weight         293.30
_chemical_name_systematic
;
2,5-dioxopyrrolidin-1-yl 2-(benzoylsulfanyl)acetate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                84.3274(6)
_cell_angle_beta                 80.5788(6)
_cell_angle_gamma                69.1900(4)
_cell_formula_units_Z            2
_cell_length_a                   6.51605(7)
_cell_length_b                   8.52612(9)
_cell_length_c                   12.91910(11)
_cell_measurement_temperature    298
_cell_volume                     661.225(12)
_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    2.371
_exptl_absorpt_correction_T_max  0.35759
_exptl_absorpt_correction_T_min  0.32680
_exptl_absorpt_correction_type   cylinder
_exptl_absorpt_process_details
;
(GSAS; Larson & Von Dreele, 2004)
;
_exptl_crystal_density_diffrn    1.473
_exptl_crystal_F_000             304.0
_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-S2
_pd_prep_pressure                101.3
_pd_prep_temperature             298
_pd_proc_2theta_range_inc        0.01
_pd_proc_2theta_range_max        79.96446
_pd_proc_2theta_range_min        4.97446
_pd_proc_info_datetime           2010-09-09T10:55:43
_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:    1389.05     2:   -1379.93     3:    634.132     4:   -160.988
      5:    9.65051     6:    41.8787     7:   -30.4073     8:    7.11085
      9:   -19.2380    10:    29.6885    11:   -23.7756    12:    4.99938
     13:    9.25658    14:   -4.99727    15:    4.30644    16:    2.37093
     17:  -0.767448    18:    6.26228    19:   -3.29348    20:   -4.19448
     21:    4.52422    22:    3.02424    23:   -2.02919
;
_pd_proc_ls_peak_cutoff          0.00100
_pd_proc_ls_pref_orient_corr     'Spherical harmonics function'
_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        0.0212
_pd_proc_ls_prof_wR_expected     0.0235
_pd_proc_ls_prof_wR_factor       0.0278
_pd_proc_number_of_points        7500
_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         0.083
_refine_diff_density_min         -0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.20
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     228
_refine_ls_number_restraints     21
_refine_ls_shift/su_max          0.02
_refine_ls_shift/su_mean         0.00
_refine_ls_weighting_scheme      sigma
_reflns_number_total             1203
_cod_data_source_file            sk3399.cif
_cod_data_source_block           II
_cod_original_sg_symbol_Hall     '-p 1'
_cod_database_code               2018077