Migratory Insertion of Carbenes into Au(III)‒C Bonds
Zhukhovitskiy, Aleksandr V.; Kobylianskii, Ilia J.; Wu, Chung-Yeh; Toste, F. Dean; Journal of the American Chemical Society  (2017) –; doi:10.1021/jacs.7b11435

data_4126896
_publ_section_title
;
 Migratory Insertion of Carbenes into Au(III)--C Bonds
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/jacs.7b11435
_journal_year                    2017
_chemical_formula_sum            'C37 H50 Au Cl2 F6 N2 O3 Sb'
_chemical_formula_weight         1074.40
_chemical_name_common            7-1105-7X
_chemical_name_systematic
; 
 toste94 
;
_space_group.centring_type       primitive
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_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
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_atom_sites_solution_secondary   difmap
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_cell_angle_beta                 102.182(19)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.783(16)
_cell_length_b                   12.400(12)
_cell_length_c                   20.473(19)
_cell_measurement_reflns_used    7298
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.39
_cell_measurement_theta_min      2.41
_cell_volume                     4165(7)
_computing_cell_refinement       'Bruker SAINT'
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_computing_molecular_graphics    ORTEP-32
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_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.366
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Bruker APEX-I CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0484
_diffrn_reflns_av_unetI/netI     0.0249
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_refln_scan_rate          30
_diffrn_refln_scan_width         1.0
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -20
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_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            101762
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.994
_diffrn_reflns_theta_min         1.241
_diffrn_source                   'fine focus sealed tube'
_exptl_absorpt_coefficient_mu    4.358
_exptl_absorpt_correction_T_max  0.745
_exptl_absorpt_correction_T_min  0.509
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.713
_exptl_crystal_description       plate
_exptl_crystal_F_000             2112
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.030
_refine_diff_density_max         3.528
_refine_diff_density_min         -2.435
_refine_diff_density_rms         0.157
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     442
_refine_ls_number_reflns         8017
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0613
_refine_ls_R_factor_gt           0.0478
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0474P)^2^+38.5430P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1123
_refine_ls_wR_factor_ref         0.1225
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6730
_reflns_number_total             8017
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja7b11435_si_005.cif
_cod_data_source_block           toste94
_cod_database_code               4126896
_shelx_estimated_absorpt_t_min   0.561
_shelx_estimated_absorpt_t_max   0.880
_shelxl_version_number           2013-4
_shelx_res_checksum              46434
_shelx_hkl_checksum              29984