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_4126897
_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            'C41 H44 Au F6 N3 O5 S2'
_chemical_formula_weight         1033.88
_chemical_name_systematic        cw002
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
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_cell_angle_alpha                77.671(4)
_cell_angle_beta                 72.125(3)
_cell_angle_gamma                74.609(2)
_cell_formula_units_Z            2
_cell_length_a                   11.5119(7)
_cell_length_b                   12.4187(11)
_cell_length_c                   17.4473(10)
_cell_measurement_reflns_used    9608
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      31.61
_cell_measurement_theta_min      2.81
_cell_volume                     2264.9(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
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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 0.850
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0303
_diffrn_reflns_av_unetI/netI     0.0366
_diffrn_reflns_Laue_measured_fraction_full 1.000
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_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
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_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            54098
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.850
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         31.774
_diffrn_reflns_theta_min         1.239
_diffrn_source                   'microfocus sealed tube'
_exptl_absorpt_coefficient_mu    3.408
_exptl_absorpt_correction_T_max  0.7463
_exptl_absorpt_correction_T_min  0.6344
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.516
_exptl_crystal_description       needle
_exptl_crystal_F_000             1032
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.020
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_exptl_transmission_factor_min   0.6344
_refine_diff_density_max         9.910
_refine_diff_density_min         -2.237
_refine_diff_density_rms         0.273
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     531
_refine_ls_number_reflns         13114
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0692
_refine_ls_R_factor_gt           0.0627
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1102P)^2^+18.6040P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1768
_refine_ls_wR_factor_ref         0.1822
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11623
_reflns_number_total             13114
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja7b11435_si_003.cif
_cod_data_source_block           shelx
_cod_database_code               4126897
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.727
_shelx_estimated_absorpt_t_max   0.935
_shelx_res_checksum              47214
_shelx_hkl_checksum              41776