Highly Active Gold(I)-Silver(I) Oxo Cluster Activating sp³ C-H Bonds of Methyl Ketones under Mild Conditions.
Pei, Xiao-Li; Yang, Yang; Lei, Zhen; Chang, Shan-Shan; Guan, Zong-Jie; Wan, Xian-Kai; Wen, Ting-Bin; Wang, Quan-Ming; Journal of the American Chemical Society 137 (2015) 5520–5525; doi:10.1021/jacs.5b01713

data_4129391
_publ_section_title
;
 Highly Active Gold(I)-Silver(I) Oxo Cluster Activating sp&#x00B3; C-H
 Bonds of Methyl Ketones under Mild Conditions.
;
_journal_issue                   16
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              5520
_journal_page_last               5525
_journal_paper_doi               10.1021/jacs.5b01713
_journal_volume                  137
_journal_year                    2015
_chemical_formula_sum            'C79.5 H92.25 Ag4 Au4 B5 F20 N13.5 O1.5 P4'
_chemical_formula_weight         3038.19
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_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                88.519(4)
_cell_angle_beta                 80.909(4)
_cell_angle_gamma                69.262(5)
_cell_formula_units_Z            4
_cell_length_a                   17.2026(9)
_cell_length_b                   23.0716(14)
_cell_length_c                   26.8972(12)
_cell_measurement_reflns_used    26348
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      65.5690
_cell_measurement_theta_min      3.8260
_cell_volume                     9853.0(10)
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_collection       'Bruker FRAMBO'
_computing_data_reduction        'Bruker SAINT'
_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      100.01(10)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0570
_diffrn_reflns_av_sigmaI/netI    0.0593
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            58761
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         65.61
_diffrn_reflns_theta_min         3.45
_exptl_absorpt_coefficient_mu    18.516
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.40037
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET) 
(compiled Mar 27 2014,17:12:48) 
Empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.048
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             5779
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.03
_refine_diff_density_max         7.890
_refine_diff_density_min         -3.705
_refine_diff_density_rms         0.357
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2287
_refine_ls_number_reflns         32745
_refine_ls_number_restraints     374
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0929
_refine_ls_R_factor_gt           0.0762
_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^)+(0.0975P)^2^+533.2441P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2097
_refine_ls_wR_factor_ref         0.2200
_reflns_number_gt                27751
_reflns_number_total             32745
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja5b01713_si_002.cif
_cod_data_source_block           2i
_cod_original_cell_volume        9853.0(9)
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum
'C79.50 H92.25 Ag4 Au4 B5 F20 N13.50 O1.50 P4'
_cod_database_code               4129391