Role of Sulfide Radical Cations in Electron Transfer Promoted Molecular Oxygenations at Sulfur
Edward L. Clennan; Chen Liao; Journal of the American Chemical Society 130 (2008) 4057–4068; doi:10.1021/ja710301s

data_4107584
_publ_section_title
;
 Role of Sulfide Radical Cations in Electron Transfer Promoted Molecular
 Oxygenations at Sulfur
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              4057
_journal_page_last               4068
_journal_paper_doi               10.1021/ja710301s
_journal_volume                  130
_journal_year                    2008
_chemical_formula_moiety         'C14 H12 O2 S2'
_chemical_formula_sum            'C14 H12 O2 S2'
_chemical_formula_weight         276.36
_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                101.214(10)
_cell_angle_beta                 96.250(13)
_cell_angle_gamma                113.316(12)
_cell_formula_units_Z            2
_cell_length_a                   7.6974(11)
_cell_length_b                   8.6969(8)
_cell_length_c                   10.5278(11)
_cell_measurement_reflns_used    26
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      12.44
_cell_measurement_theta_min      5.09
_cell_volume                     621.20(15)
_computing_cell_refinement       'Bruker XSCANS V. 2.31'
_computing_data_collection       'Bruker XSCANS V. 2.31'
_computing_data_reduction        'Bruker SHELXTL V.5.10'
_computing_molecular_graphics    'Bruker SHELXTL V.5.10'
_computing_publication_material  'Bruker SHELXTL V.5.10'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       '\w scans'
_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  0.0226
_diffrn_reflns_av_sigmaI/netI    0.0298
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            3440
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.02
_diffrn_standards_decay_%        1
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.418
_exptl_absorpt_correction_T_max  0.9057
_exptl_absorpt_correction_T_min  0.8565
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   'SHELXS-97 (Sheldrick, 1997)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.477
_exptl_crystal_description       Prism
_exptl_crystal_F_000             288
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.579
_refine_diff_density_min         -0.328
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     207
_refine_ls_number_reflns         2812
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.0403
_refine_ls_R_factor_gt           0.0364
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0596P)^2^+0.1720P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1015
_refine_ls_wR_factor_ref         0.1050
_reflns_number_gt                2545
_reflns_number_total             2812
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja710301s-file001.cif
_cod_data_source_block           ec05p
_cod_original_cell_volume        621.20(14)
_cod_database_code               4107584