Two Metals Are Better Than One in the Gold Catalyzed Oxidative Heteroarylation of Alkenes
Ekaterina Tkatchouk; Neal P. Mankad; Diego Benitez; William A. Goddard; F. Dean Toste; Journal of the American Chemical Society 133 (2011) 14293–14300; doi:10.1021/ja2012627

data_4106740
_publ_section_title
;
 Two Metals Are Better Than One in the Gold Catalyzed Oxidative
 Heteroarylation of Alkenes
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              14293
_journal_page_last               14300
_journal_paper_doi               10.1021/ja2012627
_journal_volume                  133
_journal_year                    2011
_chemical_formula_sum            'C33 H49 Au N2'
_chemical_formula_weight         670.71
_chemical_name_common            IPrAuCH2CH2tBu
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
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_symmetry_space_group_name_Hall  '-P 1'
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_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
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_cell_angle_alpha                92.008(2)
_cell_angle_beta                 94.622(2)
_cell_angle_gamma                95.187(2)
_cell_formula_units_Z            2
_cell_length_a                   9.8072(4)
_cell_length_b                   10.5644(4)
_cell_length_c                   15.4385(7)
_cell_measurement_reflns_used    9746
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.40
_cell_measurement_theta_min      2.39
_cell_volume                     1586.37(11)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_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(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0236
_diffrn_reflns_av_sigmaI/netI    0.0127
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            45192
_diffrn_reflns_theta_full        25.40
_diffrn_reflns_theta_max         25.40
_diffrn_reflns_theta_min         1.32
_exptl_absorpt_coefficient_mu    4.658
_exptl_absorpt_correction_T_max  0.911
_exptl_absorpt_correction_T_min  0.756
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.404
_exptl_crystal_description       block
_exptl_crystal_F_000             680
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.747
_refine_diff_density_min         -0.494
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         5834
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0135
_refine_ls_R_factor_gt           0.0128
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0138P)^2^+1.4265P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0315
_refine_ls_wR_factor_ref         0.0319
_reflns_number_gt                5674
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_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja2012627_si_002_1.cif
_cod_data_source_block           npm017
_cod_original_cell_volume        1586.36(11)
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