Structure and Reactivity of Bis(silyl) Dihydride Complexes (PMe3)3Ru(SiR3)2(H)2: Model Compounds and Real Intermediates in a Dehydrogenative C-Si Bond Forming Reaction
Vladimir K. Dioumaev; Bok R. Yoo; Leo J. Procopio; Patrick J. Carroll; Donald H. Berry; Journal of the American Chemical Society 125 (2003) 8936–8948; doi:10.1021/ja035916v

data_4113975
_publ_section_title
;
 Structure and Reactivity of Bis(silyl) Dihydride Complexes
 (PMe3)3Ru(SiR3)2(H)2: Model Compounds and Real Intermediates in a
 Dehydrogenative C-Si Bond Forming Reaction
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              8936
_journal_page_last               8948
_journal_paper_doi               10.1021/ja035916v
_journal_volume                  125
_journal_year                    2003
_chemical_formula_moiety         RuSi2P3C21H43
_chemical_formula_sum            'C21 H43 P3 Ru Si2'
_chemical_formula_weight         545.73
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      33
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_audit_creation_date             'Thu Jul 21 14:08:24 1994'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.0290(6)
_cell_length_b                   16.2315(6)
_cell_length_c                   9.5547(4)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    273.2
_cell_measurement_theta_max      0.0
_cell_measurement_theta_min      0.0
_cell_volume                     2796.07(18)
_computing_cell_refinement       'MSC/RAXIS-IIc Area Detector'
_computing_data_collection       'MSC/RAXIS-IIc Area Detector'
_computing_data_reduction        teXsan
_computing_publication_material  teXsan
_computing_structure_refinement  teXsan
_computing_structure_solution    SIR88
_diffrn_ambient_temperature      273.2
_diffrn_measurement_device       'image plate area detector'
_diffrn_measurement_device_type  'Rigaku R-AXIS IIc'
_diffrn_measurement_method       'phi oscillations'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoKalpha
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  6.69
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            20088
_diffrn_reflns_theta_max         26.73
_diffrn_reflns_theta_min         2.00
_exptl_absorpt_coefficient_mu    0.824
_exptl_crystal_colour            unknown
_exptl_crystal_density_diffrn    1.296
_exptl_crystal_density_meas      0.000
_exptl_crystal_description       unknown
_exptl_crystal_F_000             1144.00
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.270
_exptl_crystal_size_min          0.300
_refine_diff_density_max         -0.49
_refine_diff_density_min         0.50
_refine_ls_extinction_coef       10.32845
_refine_ls_extinction_method     Zachariasen_type_2_gaussian_isotropic
_refine_ls_goodness_of_fit_obs   1.580
_refine_ls_matrix_type           full
_refine_ls_number_parameters     244
_refine_ls_number_reflns         2553
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.0420
_refine_ls_shift/esd_max         0.0770
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_obs         0.0500
_reflns_number_observed          2553
_reflns_number_total             20088
_reflns_observed_criterion       3.00
_cod_data_source_file            ja035916vsi20030501_113236.cif
_cod_data_source_block           3a
_cod_original_cell_volume        2796.1(3)
_cod_original_sg_symbol_H-M      'P n a 21 '
_cod_original_formula_sum        'C21 H43 Si2 P3 Ru'
_cod_database_code               4113975