Selective sp3 C-H Activation of Ketones at the β Position by Ir(I). Origin of Regioselectivity and Water Effect
Moran Feller; Amir Karton; Gregory Leitus; Jan M. L. Martin; David Milstein; Journal of the American Chemical Society 128 (2006) 12400–12401; doi:10.1021/ja0641352

data_4110916
_publ_section_title
;
 Selective sp3 C-H Activation of Ketones at the \b Position by Ir(I).
 Origin of Regioselectivity and Water Effect
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              12400
_journal_page_last               12401
_journal_paper_doi               10.1021/ja0641352
_journal_volume                  128
_journal_year                    2006
_chemical_formula_sum            'C28 H53 B F4 Ir N O P2'
_chemical_formula_weight         760.66
_chemical_name_systematic
; 
 ? 
;
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_cell_angle_beta                 98.79(3)
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_cell_formula_units_Z            4
_cell_length_a                   13.372(3)
_cell_length_b                   10.470(2)
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_cell_measurement_temperature    120(2)
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_cell_volume                     3184.8(12)
_computing_cell_refinement       HKL
_computing_data_collection       'Collect package (Bruker Nonius)'
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_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      120(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Nonius KappaCCD'
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0220
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       0
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_diffrn_reflns_theta_full        28.25
_diffrn_reflns_theta_max         28.25
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_exptl_absorpt_coefficient_mu    4.338
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_exptl_absorpt_correction_T_min  0.1512
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            green
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_refine_diff_density_min         -2.293
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_refine_ls_extinction_method     none
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_refine_ls_number_reflns         7814
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_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0420
_refine_ls_R_factor_gt           0.0359
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0738P)^2^+4.1962P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0967
_refine_ls_wR_factor_ref         0.1002
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_reflns_threshold_expression     >2sigma(I)
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_cod_data_source_block           m580a
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