Activation of a Hydroamination Gold Catalyst by Oxidation of a Redox-Noninnocent Chlorostibine Z-Ligand.
Yang, Haifeng; Gabbaï, François P; Journal of the American Chemical Society 137 (2015) 13425–13432; doi:10.1021/jacs.5b07998

data_4129543
_publ_section_title
;
 Activation of a Hydroamination Gold Catalyst by Oxidation of a
 Redox-Noninnocent Chlorostibine Z-Ligand.
;
_journal_issue                   41
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              13425
_journal_page_last               13432
_journal_paper_doi               10.1021/jacs.5b07998
_journal_volume                  137
_journal_year                    2015
_chemical_formula_sum            'C37 H30 Au Cl3 F6 O0 P2 Sb2'
_chemical_formula_weight         1197.37
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/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                 114.807(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.827(4)
_cell_length_b                   13.292(3)
_cell_length_c                   17.854(4)
_cell_measurement_temperature    110(2)
_cell_volume                     3840.2(15)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SMART'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_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  0.1580
_diffrn_reflns_av_sigmaI/netI    0.1471
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            46503
_diffrn_reflns_theta_full        28.55
_diffrn_reflns_theta_max         28.55
_diffrn_reflns_theta_min         1.98
_exptl_absorpt_coefficient_mu    5.557
_exptl_absorpt_correction_T_max  0.8510
_exptl_absorpt_correction_T_min  0.6648
_exptl_crystal_colour            lightyellow
_exptl_crystal_density_diffrn    2.071
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2272
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.03
_refine_diff_density_max         2.805
_refine_diff_density_min         -1.986
_refine_diff_density_rms         0.243
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.970
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     454
_refine_ls_number_reflns         9712
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.970
_refine_ls_R_factor_all          0.1494
_refine_ls_R_factor_gt           0.0628
_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^)+(0.0673P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1293
_refine_ls_wR_factor_ref         0.1609
_reflns_number_gt                5040
_reflns_number_total             9712
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja5b07998_si_003.cif
_cod_data_source_block           1_sbf6
_cod_original_cell_volume        3840.1(16)
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               4129543