Rare-Earth Metal Alkyl and Hydrido Complexes Containing a Thioether-Functionalized Bis(phenolato) Ligand: Efficient Catalysts for Olefin Hydrosilylation
Konkol, Marcin; Kondracka, Malgorzata; Voth, Peter; Spaniol, Thomas P.; Okuda, Jun; Organometallics 27 (2008) 3774–; doi:10.1021/om800161u

data_4071422
_publ_section_title
;
 Rare-Earth Metal Alkyl and Hydrido Complexes Containing a
 Thioether-Functionalized Bis(phenolato) Ligand: Efficient Catalysts for
 Olefin Hydrosilylation
;
_journal_issue                   15
_journal_name_full               Organometallics
_journal_page_first              3774
_journal_paper_doi               10.1021/om800161u
_journal_volume                  27
_journal_year                    2008
_chemical_formula_sum            'C43 H71 Lu O6 S2 Si'
_chemical_formula_weight         951.18
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 114.6650(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.4712(12)
_cell_length_b                   27.631(3)
_cell_length_c                   13.4928(12)
_cell_measurement_reflns_used    6851
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      30.26
_cell_measurement_theta_min      2.22
_cell_volume                     4564.1(8)
_computing_cell_refinement       'Bruker SMART (2001)'
_computing_data_collection       'Bruker SMART (2001)'
_computing_data_reduction        'Bruker SAINT+ (1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.937
_diffrn_measurement_device_type  'CCD area detector'
_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  0.0390
_diffrn_reflns_av_sigmaI/netI    0.0307
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            67539
_diffrn_reflns_theta_full        29.00
_diffrn_reflns_theta_max         30.86
_diffrn_reflns_theta_min         2.22
_exptl_absorpt_coefficient_mu    2.323
_exptl_absorpt_correction_T_max  0.7075
_exptl_absorpt_correction_T_min  0.4018
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.384
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       fragment
_exptl_crystal_F_000             1976
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.42
_exptl_crystal_size_min          0.16
_refine_diff_density_max         2.222
_refine_diff_density_min         -1.016
_refine_diff_density_rms         0.130
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     478
_refine_ls_number_reflns         13463
_refine_ls_number_restraints     96
_refine_ls_restrained_S_all      1.146
_refine_ls_R_factor_all          0.0452
_refine_ls_R_factor_gt           0.0364
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0552P)^2^+5.0577P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0948
_refine_ls_wR_factor_ref         0.1001
_reflns_number_gt                11617
_reflns_number_total             13463
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om800161u-file003.cif
_cod_data_source_block           mk7
_cod_original_cell_volume        4564.2(7)
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               4071422