Insight into the Mechanism of Carbonyl Hydrosilylation Catalyzed by Brookhart's Cationic Iridium(III) Pincer Complex.
Metsänen, Toni T; Hrobárik, Peter; Klare, Hendrik F. T.; Kaupp, Martin; Oestreich, Martin; Journal of the American Chemical Society 136 (2014) 6912–6915; doi:10.1021/ja503254f

data_4121777
_publ_section_title
;
 Insight into the Mechanism of Carbonyl Hydrosilylation Catalyzed by
 Brookhart's Cationic Iridium(III) Pincer Complex.
;
_journal_issue                   19
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              6912
_journal_page_last               6915
_journal_paper_doi               10.1021/ja503254f
_journal_volume                  136
_journal_year                    2014
_chemical_formula_sum            'C28 H55 Ir O2 P2 Si'
_chemical_formula_weight         705.95
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
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_cell_angle_alpha                88.450(4)
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_cell_length_b                   11.0592(5)
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_cell_measurement_reflns_used    6274
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      73.5600
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_cell_volume                     1558.26(14)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
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_computing_data_collection
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
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_computing_data_reduction
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.5435
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0958
_diffrn_reflns_av_sigmaI/netI    0.0869
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            9605
_diffrn_reflns_theta_full        67.49
_diffrn_reflns_theta_max         67.49
_diffrn_reflns_theta_min         4.31
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    9.792
_exptl_absorpt_correction_T_max  0.6402
_exptl_absorpt_correction_T_min  0.3033
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
Analytical numeric absorption correction using a multifaceted crystal
            model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.505
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             720
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.05
_refine_diff_density_max         5.737
_refine_diff_density_min         -6.326
_refine_diff_density_rms         0.387
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.193
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     389
_refine_ls_number_reflns         5602
_refine_ls_number_restraints     552
_refine_ls_restrained_S_all      1.174
_refine_ls_R_factor_all          0.0875
_refine_ls_R_factor_gt           0.0838
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0700P)^2^+49.5410P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2125
_refine_ls_wR_factor_ref         0.2148
_reflns_number_gt                5159
_reflns_number_total             5602
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja503254f_si_002.cif
_cod_data_source_block           cu-531
_cod_depositor_comments
'Adding full bibliography for 4121776--4121777.cif.'
_cod_original_cell_volume        1558.27(13)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4121777