Bridging Silyl Groups in σ-Bond Metathesis and [1,2]-Shifts. Experimental and Computational Study of the Reaction between Cerium Metallocenes and MeOSiMe3†
Werkema, Evan L.; Yahia, Ahmed; Maron, Laurent; Eisenstein, Odile; Andersen, Richard A.; Organometallics 29 (2010) 5103–; doi:10.1021/om1003286

data_4066162
_publ_section_title
;
 Bridging Silyl Groups in \s-Bond Metathesis and [1,2]-Shifts.
 Experimental and Computational Study of the Reaction between Cerium
 Metallocenes and MeOSiMe3&#x2020;
;
_journal_issue                   21
_journal_name_full               Organometallics
_journal_page_first              5103
_journal_paper_doi               10.1021/om1003286
_journal_volume                  29
_journal_year                    2010
_chemical_formula_moiety         'C38 H69 Ce O Si'
_chemical_formula_sum            'C38 H69 Ce O Si'
_chemical_formula_weight         710.14
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 97.329(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.269(2)
_cell_length_b                   20.104(5)
_cell_length_c                   18.983(4)
_cell_measurement_reflns_used    9950
_cell_measurement_temperature    160(2)
_cell_measurement_theta_max      50.918
_cell_measurement_theta_min      5.694
_cell_volume                     3887.0(15)
_computing_cell_refinement       'Bruker APEX2 v.2009.3'
_computing_data_collection       'Bruker APEX2 v.2009.3'
_computing_data_reduction        'Bruker APEX2 v.2009.3'
_computing_molecular_graphics    ORTEP-32
_computing_publication_material  CIFTAB
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      160(2)
_diffrn_detector_area_resol_mean 8.192
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD'
_diffrn_measurement_method       '\f and \w 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  0.0456
_diffrn_reflns_av_sigmaI/netI    0.0371
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            47507
_diffrn_reflns_theta_full        25.46
_diffrn_reflns_theta_max         25.46
_diffrn_reflns_theta_min         2.38
_exptl_absorpt_coefficient_mu    1.227
_exptl_absorpt_correction_T_max  0.9082
_exptl_absorpt_correction_T_min  0.8094
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Blessing, 1995'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.214
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1508
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.08
_refine_diff_density_max         2.170
_refine_diff_density_min         -1.763
_refine_diff_density_rms         0.147
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.842
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     399
_refine_ls_number_reflns         7155
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.842
_refine_ls_R_factor_all          0.0617
_refine_ls_R_factor_gt           0.0386
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1369P)^2^+2.5765P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1077
_refine_ls_wR_factor_ref         0.1520
_reflns_number_gt                5467
_reflns_number_total             7155
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om1003286_si_002.cif
_cod_data_source_block           och2tms
_cod_original_cell_volume        3886.7(16)
_cod_original_sg_symbol_H-M      'P 2(1)/n'
_cod_database_code               4066162