Iridium/Chiral Diene-Catalyzed Asymmetric 1,6-Addition of Arylboroxines to α,β,γ,δ-Unsaturated Carbonyl Compounds
Takahiro Nishimura; Yuichi Yasuhara; Takahiro Sawano; Tamio Hayashi; Journal of the American Chemical Society 132 (2010) 7872–7873; doi:10.1021/ja1034842

data_4102542
_publ_section_title
;
 Iridium/Chiral Diene-Catalyzed Asymmetric 1,6-Addition of Arylboroxines
 to \a,\b,\g,\d-Unsaturated Carbonyl Compounds
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              7872
_journal_page_last               7873
_journal_paper_doi               10.1021/ja1034842
_journal_volume                  132
_journal_year                    2010
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C28 H20 Cl2 F8 Ir2 '
_chemical_formula_sum            'C28 H20 Cl2 F8 Ir2'
_chemical_formula_weight         963.80
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      4
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90.0000
_cell_angle_beta                 100.228(16)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            2
_cell_length_a                   7.473(3)
_cell_length_b                   12.669(5)
_cell_length_c                   14.171(5)
_cell_measurement_reflns_used    12966
_cell_measurement_temperature    123.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.2
_cell_volume                     1320.3(9)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  SHELXL
_computing_structure_solution    SIR92
_diffrn_ambient_temperature      123.1
_diffrn_detector_area_resol_mean 5.00
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.035
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            13028
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    10.374
_exptl_absorpt_correction_T_max  0.075
_exptl_absorpt_correction_T_min  0.027
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
    Higashi, T. (1995). Program for Absorption Correction.
    Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.424
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             896.00
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.25
_refine_diff_density_max         1.10
_refine_diff_density_min         -1.79
_refine_ls_abs_structure_details
'Flack, H. D. (1983), Acta Cryst. A39, 876-881.  2455 Friedel Pairs'
_refine_ls_abs_structure_Flack   0.000(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     358
_refine_ls_number_reflns         5623
_refine_ls_R_factor_gt           0.0236
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0000P)^2^+0.1977P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0507
_reflns_number_gt                5513
_reflns_number_total             5623
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ja1034842_si_001.cif
_cod_data_source_block           '_90126yuki'
_cod_original_cell_volume        1320.4(8)
_cod_original_formula_sum        'C28 H20 Cl2 F8 Ir2 '
_cod_database_code               4102542