Reversible Oxidative Addition and Reductive Elimination of Fluorinated Disulfides at Gold(I) Thiolate Complexes: A New Ligand Exchange Mechanism
Robert E. Bachman; Sheri A. Bodolosky-Bettis; Chelsea J. Pyle; Margaret Anne Gray; Journal of the American Chemical Society 130 (2008) 14303–14310; doi:10.1021/ja805266r

data_4108552
_publ_contact_author_address
;Department of Chemistry, The University of the South,
 735 University Ave., Sewanee, TN 37383
;
_publ_contact_author_name        'Robert E. Bachman'
_publ_section_title
;
 Reversible Oxidative Addition and Reductive Elimination of Fluorinated
 Disulfides at Gold(I) Thiolate Complexes: A New Ligand Exchange Mechanism
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              14303
_journal_page_last               14310
_journal_paper_doi               10.1021/ja805266r
_journal_volume                  130
_journal_year                    2008
_chemical_formula_sum            'C32 H20 Au F20 N S4'
_chemical_formula_weight         1123.70
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 92.244(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.0704(14)
_cell_length_b                   18.0074(18)
_cell_length_c                   14.4245(14)
_cell_measurement_reflns_used    8192
_cell_measurement_temperature    173(2)
_cell_volume                     3652.0(6)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0696
_diffrn_reflns_av_sigmaI/netI    0.1118
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            20760
_diffrn_reflns_theta_full        28.34
_diffrn_reflns_theta_max         28.34
_diffrn_reflns_theta_min         1.84
_exptl_absorpt_coefficient_mu    4.388
_exptl_absorpt_correction_T_max  0.9174
_exptl_absorpt_correction_T_min  0.3011
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Blessing 1995'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.044
_exptl_crystal_description       plate
_exptl_crystal_F_000             2168
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.094
_refine_diff_density_min         -1.511
_refine_diff_density_rms         0.151
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.255(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.938
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     528
_refine_ls_number_reflns         8680
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.938
_refine_ls_R_factor_all          0.0747
_refine_ls_R_factor_gt           0.0472
_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^)+(0.0120P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0625
_refine_ls_wR_factor_ref         0.0690
_reflns_number_gt                6566
_reflns_number_total             8680
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja805266r_si_002.cif
_cod_data_source_block           AU3F5
_cod_database_code               4108552