Reactivity of SiMe2H Substituents in Permethylated Titanocene Complexes: Dehydrocoupling and Ethene Hydrosilylation
Horáček, Michal; Pinkas, Jiří; Gyepes, Róbert; Kubišta, Jiří; Mach, Karel; Organometallics 27 (2008) 2635–; doi:10.1021/om8000789

data_4071279
_publ_section_title
;
 Reactivity of SiMe2H Substituents in Permethylated Titanocene Complexes:
 Dehydrocoupling and Ethene Hydrosilylation
;
_journal_issue                   11
_journal_name_full               Organometallics
_journal_page_first              2635
_journal_paper_doi               10.1021/om8000789
_journal_volume                  27
_journal_year                    2008
_chemical_formula_sum            'C30 H54 Si4 Ti'
_chemical_formula_weight         574.99
_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                77.7294(14)
_cell_angle_beta                 75.2076(16)
_cell_angle_gamma                75.1488(18)
_cell_formula_units_Z            2
_cell_length_a                   9.0743(2)
_cell_length_b                   11.6767(4)
_cell_length_c                   16.9712(5)
_cell_measurement_reflns_used    8477
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      29.13
_cell_measurement_theta_min      1.00
_cell_volume                     1659.61(9)
_computing_cell_refinement
'HKL Scalepack (Otwinowski & Minor, 1997) HKL Scalepack (Otwinowski & Minor, 1997)'
_computing_data_collection
'Collect (Nonius BV, 1997-2000) Collect (Nonius BV, 1997-2000)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor, 1997) HKL Denzo and Scalepack (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'PLATON (Spek, 2001)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare et al., 1994)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 9.091
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       '\w and \p scans to fill the Ewald sphere'
_diffrn_radiation_monochromator  'horizontally mounted graphite crystal'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0486
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            31599
_diffrn_reflns_theta_full        29.15
_diffrn_reflns_theta_max         29.15
_diffrn_reflns_theta_min         3.27
_exptl_absorpt_coefficient_mu    0.419
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.151
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             624
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.621
_refine_diff_density_min         -0.294
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     334
_refine_ls_number_reflns         8914
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0709
_refine_ls_R_factor_gt           0.0440
_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^)+(0.0392P)^2^+1.0085P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0955
_refine_ls_wR_factor_ref         0.1070
_reflns_number_gt                6595
_reflns_number_total             8914
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om8000789-file002.cif
_cod_data_source_block           compound_4
_cod_original_cell_volume        1659.61(8)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4071279