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_4106742
_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            'C25 H28 Au2 Cl2 N4'
_chemical_formula_weight         849.35
_chemical_name_common            (DIMes^Me)(AuCl)2
_chemical_name_systematic
; 
 ? 
;
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_symmetry_space_group_name_Hall  'I -4 2bw'
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_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   12.3331(7)
_cell_length_b                   12.3331(7)
_cell_length_c                   43.691(3)
_cell_measurement_reflns_used    9777
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      35.41
_cell_measurement_theta_min      2.86
_cell_volume                     6645.6(7)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_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 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w 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  0.0358
_diffrn_reflns_av_sigmaI/netI    0.0148
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       70
_diffrn_reflns_limit_l_min       -70
_diffrn_reflns_number            197338
_diffrn_reflns_theta_full        34.97
_diffrn_reflns_theta_max         34.97
_diffrn_reflns_theta_min         1.72
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    8.997
_exptl_absorpt_correction_T_max  0.6618
_exptl_absorpt_correction_T_min  0.4665
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.698
_exptl_crystal_description       blade
_exptl_crystal_F_000             3184
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         11.123
_refine_diff_density_min         -2.282
_refine_diff_density_rms         0.479
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.03(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.662
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     153
_refine_ls_number_reflns         7304
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.662
_refine_ls_R_factor_all          0.0659
_refine_ls_R_factor_gt           0.0636
_refine_ls_shift/su_max          0.020
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0768P)^2^+66.3862P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1901
_refine_ls_wR_factor_ref         0.1918
_reflns_number_gt                7003
_reflns_number_total             7304
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja2012627_si_002_3.cif
_cod_data_source_block           npm013
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