Bonding Mode of a Bifunctional P~Si-H Ligand in the Ruthenium Complex "Ru(PPh2CH2OSiMe2H)3"
Virginia Montiel-Palma; Olivier Piechaczyk; Alexandre Picot; Audrey Auffrant; Laure Vendier; Pascal Le Floch; Sylviane Sabo-Etienne; Inorganic Chemistry 47 (2008) 8601–8603; doi:10.1021/ic801327a

data_4306504
_publ_contact_author
;
Sylviane Sabo-Etienne
;
_publ_contact_author_address
;
Laboratoire de Chimie de Coordination
205 Route de Narbonne
31077 Toulouse Cedex 04
;
_publ_contact_author_email       sabo@lcc-toulouse
_publ_section_title
;
Bonding Mode of a Bifunctional P~Si-H Ligand in the Ruthenium Complex
"Ru(PPh2CH2OSiMe2H)3"
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8601
_journal_page_last               8603
_journal_paper_doi               10.1021/ic801327a
_journal_volume                  47
_journal_year                    2008
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C45 H57 O3 P3 Ru1 Si3'
_chemical_formula_sum            'C45 H57 O3 P3 Ru Si3'
_chemical_formula_weight         924.16
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_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
_cell_angle_alpha                90
_cell_angle_beta                 98.447(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.8397(12)
_cell_length_b                   13.0730(9)
_cell_length_c                   20.426(2)
_cell_measurement_reflns_used    6400
_cell_measurement_temperature    101.5
_cell_measurement_theta_max      32.1163
_cell_measurement_theta_min      2.4992
_cell_measurement_wavelength     0.71073
_cell_volume                     4447.9(6)
_computing_cell_refinement       'CrysAlis RED, Oxford Diffraction Ltd.'
_computing_data_collection       'CrysAlis CCD, Oxford Diffraction Ltd.'
_computing_data_reduction        'CrysAlis RED, Oxford Diffraction Ltd.'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      101.5
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Oxford-Diffraction XCALIBUR'
_diffrn_measurement_method       \w-\f
_diffrn_orient_matrix_UB_11      -0.0234656635
_diffrn_orient_matrix_UB_12      0.0452633219
_diffrn_orient_matrix_UB_13      -0.0044741427
_diffrn_orient_matrix_UB_21      -0.0085279189
_diffrn_orient_matrix_UB_22      -0.0039722225
_diffrn_orient_matrix_UB_23      0.0328814044
_diffrn_orient_matrix_UB_31      0.0344999111
_diffrn_orient_matrix_UB_32      0.0297078899
_diffrn_orient_matrix_UB_33      0.0113974919
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_reflns_av_R_equivalents  0.1133
_diffrn_reflns_av_unetI/netI     0.2015
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            34204
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.7
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.58
_exptl_absorpt_correction_T_max  0.951
_exptl_absorpt_correction_T_min  0.913
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
        CrysAlis RED, Oxford Diffraction Ltd.,
        Version 1.171.31.5 (release 28-08-2006 CrysAlis171 .NET)
        (compiled Aug 28 2006,13:05:05)
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.38
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             1928
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.699
_refine_diff_density_min         -0.517
_refine_diff_density_rms         0.094
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.803
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     509
_refine_ls_number_reflns         9096
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.803
_refine_ls_R_factor_all          0.1105
_refine_ls_R_factor_gt           0.039
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0166P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0572
_refine_ls_wR_factor_ref         0.0688
_reflns_number_gt                4305
_reflns_number_total             9096
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            ic801327a_si_002.cif
_cod_data_source_block           vir310707
_cod_database_code               4306504