Iridium-Catalyzed Reduction of Alkyl Halides by Triethylsilane
Jian Yang; Maurice Brookhart; Journal of the American Chemical Society 129 (2007) 12656–12657; doi:10.1021/ja075725i

data_4110071
_publ_section_title
;
 Iridium-Catalyzed Reduction of Alkyl Halides by Triethylsilane
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              12656
_journal_page_last               12657
_journal_paper_doi               10.1021/ja075725i
_journal_volume                  129
_journal_year                    2007
_chemical_formula_moiety         'C25 H46 Ir O3 P2, C24 B F20'
_chemical_formula_sum            'C49 H46 B F20 Ir O3 P2'
_chemical_formula_weight         1327.81
_chemical_name_systematic
;
 
 ?
 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                72.376(3)
_cell_angle_beta                 75.702(2)
_cell_angle_gamma                77.404(2)
_cell_formula_units_Z            2
_cell_length_a                   13.4226(6)
_cell_length_b                   14.0327(6)
_cell_length_c                   15.1067(7)
_cell_measurement_reflns_used    9080
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      66.0
_cell_measurement_theta_min      3.0
_cell_volume                     2596.0(2)
_computing_cell_refinement       'Bruker APEX2'
_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 0.864
_diffrn_measured_fraction_theta_max 0.864
_diffrn_measurement_device_type  'Bruker-AXS SMART APEX-II CCD'
_diffrn_measurement_method       '\w & \f scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0279
_diffrn_reflns_av_sigmaI/netI    0.0358
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            16237
_diffrn_reflns_theta_full        62.50
_diffrn_reflns_theta_max         62.50
_diffrn_reflns_theta_min         3.13
_exptl_absorpt_coefficient_mu    6.588
_exptl_absorpt_correction_T_max  0.968
_exptl_absorpt_correction_T_min  0.712
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_density_diffrn    1.699
_exptl_crystal_description       plate
_exptl_crystal_F_000             1312
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.005
_refine_diff_density_max         1.604
_refine_diff_density_min         -0.563
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     703
_refine_ls_number_reflns         7157
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0327
_refine_ls_R_factor_gt           0.0293
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0422P)^2^+1.3358P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0694
_refine_ls_wR_factor_ref         0.0712
_reflns_number_gt                6621
_reflns_number_total             7157
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja075725isi20070912_103614.cif
_cod_data_source_block           c06011
_cod_database_code               4110071