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_4071423
_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            'C45 H68 Lu O4 S3'
_chemical_formula_weight         944.20
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 96.358(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   13.2096(13)
_cell_length_b                   26.185(3)
_cell_length_c                   27.025(3)
_cell_measurement_reflns_used    979
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      17.97
_cell_measurement_theta_min      2.19
_cell_volume                     9290.3(17)
_computing_cell_refinement       'Bruker SMART (2001)'
_computing_data_collection       'Bruker SMART (2001)'
_computing_data_reduction        'Bruker SAINT+ (1999)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      130(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_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  0.0907
_diffrn_reflns_av_sigmaI/netI    0.1087
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            33657
_diffrn_reflns_theta_full        28.34
_diffrn_reflns_theta_max         28.34
_diffrn_reflns_theta_min         2.17
_exptl_absorpt_coefficient_mu    2.298
_exptl_absorpt_correction_T_max  0.9137
_exptl_absorpt_correction_T_min  0.7544
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.350
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3911
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.744
_refine_diff_density_min         -3.013
_refine_diff_density_rms         0.180
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.161
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     453
_refine_ls_number_reflns         11464
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.171
_refine_ls_R_factor_all          0.1031
_refine_ls_R_factor_gt           0.0762
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0440P)^2^+55.6533P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1516
_refine_ls_wR_factor_ref         0.1623
_reflns_number_gt                8871
_reflns_number_total             11464
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om800161u-file003.cif
_cod_data_source_block           mk8
_cod_original_sg_symbol_H-M      'C 2/C'
_cod_database_code               4071423