Controlling Disulfide Bond Formation and Crystal Growth from 2-Mercaptobenzoic Acid
Rowland, Clare E.; Cantos, Paula M.; Toby, Brian H.; Frisch, Mark; Deschamps, Jeffrey R.; Cahill, Christopher L.; Crystal Growth & Design 11 (2011) 1370–; doi:10.1021/cg101619y

data_4500517
_publ_section_title
;
 Controlling Disulfide Bond Formation and Crystal Growth from
 2-Mercaptobenzoic Acid
;
_journal_issue                   4
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              1370
_journal_paper_doi               10.1021/cg101619y
_journal_volume                  11
_journal_year                    2011
_chemical_formula_moiety         'C14 H10 O4 S2'
_chemical_formula_structural     'C14 H10 O4 S2'
_chemical_formula_sum            'C7 H5 O2 S'
_chemical_formula_weight         153.18
_chemical_name_common
;
2,2'-dithiobisbenzoic acid
;
_chemical_name_systematic
; 
2,2'-disulfanediyldibenzoic acid
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_audit_creation_date             2010-10-06T09:44
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
' 2010-10-06T09:44  Initial CIF as created by GSAS2CIF'
_cell_angle_alpha                90.0
_cell_angle_beta                 104.8885(14)
_cell_angle_gamma                90.0
_cell_formula_units_Z            24
_cell_length_a                   16.53569(17)
_cell_length_b                   12.81311(17)
_cell_length_c                   20.98335(21)
_cell_measurement_temperature    100
_cell_volume                     4296.56(9)
_diffrn_ambient_temperature      100
_diffrn_radiation_polarisn_ratio 0.99
_diffrn_radiation_probe          x-ray
_diffrn_radiation_wavelength     0.413541
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  1.00000
_exptl_absorpt_process_details
;   GSAS Absorption/surface roughness correction: function number 0
 No correction is applied.
;
_pd_block_id
2010-10-06T09:44|BT_00_6212|Clare_E_Rowland|11-BM,_APS,_Argonne_National_L
_pd_calc_method                  'Rietveld Refinement'
_pd_char_particle_morphology     plate
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.001
_pd_meas_2theta_range_max        49.996
_pd_meas_2theta_range_min        0.5
_pd_meas_number_of_points        49497
_pd_phase_name
'from C:/gsas/Work/Beamline/cer4_92_figs and refinement.cif'
_pd_proc_2theta_range_inc        0.001
_pd_proc_2theta_range_max        49.99615
_pd_proc_2theta_range_min        0.500147
_pd_proc_info_datetime           2010-10-06T09:44:40
_pd_proc_info_excluded_regions   ' ?'
_pd_proc_ls_background_function
;   GSAS Background function number 1 with 10 terms.
 Shifted Chebyshev function of 1st kind
      1:    143.572     2:   -51.9491     3:    13.8287     4:   -6.02365    
      5:   -6.27732     6:    7.31797     7:   -2.65927     8:   -2.68885    
      9:    2.56914    10:   -3.49431    
;
_pd_proc_ls_peak_cutoff          0.00100
_pd_proc_ls_profile_function
;
 CW Profile function number 4 with  21 terms
 Pseudovoigt profile coefficients as parameterized in
 P. Thompson, D.E. Cox & J.B. Hastings (1987). J. Appl. Cryst.,20,79-83.
 Asymmetry correction of L.W. Finger, D.E. Cox & A. P. Jephcoat (1994).
 J. Appl. Cryst.,27,892-900.
 Microstrain broadening by P.W. Stephens,  (1999). J. Appl. Cryst.,32,281-289.
 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        0.0825
_pd_proc_ls_prof_wR_expected     0.0625
_pd_proc_ls_prof_wR_factor       0.0990
_pd_proc_number_of_points        49497
_pd_spec_mounting                ' ?'
_refine_ls_R_Fsqd_factor         0.16296
_reflns_d_resolution_high        0.750
_reflns_d_resolution_low         10.139
_reflns_limit_h_max              22
_reflns_limit_h_min              0
_reflns_limit_k_max              17
_reflns_limit_k_min              0
_reflns_limit_l_max              26
_reflns_limit_l_min              -28
_reflns_number_total             5318
_cod_data_source_file            cg101619y_si_002.cif
_cod_data_source_block           BT_00_6212_publ
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4500517