Remarkably Facile and Reversible Ru-C(sp3) Bond Cleavage to Give a Reactive 16-Electron Cp*Ru(κ2-P,Carbene) Zwitterion
Matthew A. Rankin; Gabriele Schatte; Robert McDonald; Mark Stradiotto; Journal of the American Chemical Society 129 (2007) 6390–6391; doi:10.1021/ja071684e

data_4109434
_publ_contact_author_address
; Department of Chemistry
  Dalhousie University
  Dalhousie, Nova Scotia B3H 4J3
  Canada
;
_publ_contact_author_email       mark.stradiotto@dal.ca
_publ_contact_author_fax         '001 902 494 1310'
_publ_contact_author_name        'Dr Mark Stradiotto'
_publ_contact_author_phone       '001 902 494 7190'
_publ_section_title
;
 Remarkably Facile and Reversible Ru-C(sp3) Bond Cleavage to Give a
 Reactive 16-Electron Cp*Ru(\k2-P,Carbene) Zwitterion
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              6390
_journal_page_last               6391
_journal_paper_doi               10.1021/ja071684e
_journal_volume                  129
_journal_year                    2007
_chemical_formula_moiety         'C39 H50 N P Ru Si'
_chemical_formula_sum            'C39 H50 N P Ru Si'
_chemical_formula_weight         692.93
_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           'manual editing of SHELXL template'
_cell_angle_alpha                98.505(10)
_cell_angle_beta                 101.400(8)
_cell_angle_gamma                107.029(9)
_cell_formula_units_Z            2
_cell_length_a                   9.4870(17)
_cell_length_b                   11.844(2)
_cell_length_c                   16.851(4)
_cell_measurement_reflns_used    4142
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      1.00
_cell_volume                     1731.4(6)
_computing_cell_refinement       'HKL DENZO and SCALEPACK, Bruker AXS/Nonius'
_computing_data_collection       'COLLECT, Bruker AXS/Nonius'
_computing_data_reduction        'HKL DENZO and SCALEPACK, Bruker AXS/Nonius'
_computing_molecular_graphics
' Cameron (WinGX v1.70-01), Ortep (SHELXTL-NT v6.14, Bruker AXS)'
_computing_publication_material  'WinGX v1.70.01 (L. J. Farrugia)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution
' SIR-97 (A. Altomare, G. Cascarano, C. Giacovazzo et al., 1999)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  'KappaCCD (BruKer AXS-Nonius, FR540C)'
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_radiation_monochromator  'horizonally mounted graphite crystal'
_diffrn_radiation_source         'Nonius FR590D, 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    0.1006
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            4135
_diffrn_reflns_theta_full        21.97
_diffrn_reflns_theta_max         21.97
_diffrn_reflns_theta_min         2.44
_diffrn_standards_decay_%        'no decay'
_exptl_absorpt_coefficient_mu    0.561
_exptl_absorpt_correction_T_max  0.9565
_exptl_absorpt_correction_T_min  0.9460
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'HKL Scalepack (Otwinowski & Minor 1997)'
_exptl_crystal_colour            yellow-green
_exptl_crystal_density_diffrn    1.329
_exptl_crystal_description       plate
_exptl_crystal_F_000             728
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.602
_refine_diff_density_min         -0.579
_refine_diff_density_rms         0.124
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     402
_refine_ls_number_reflns         4135
_refine_ls_number_restraints     145
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0964
_refine_ls_R_factor_gt           0.0631
_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^)+(0.0303P)^2^+11.3675P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1269
_refine_ls_wR_factor_ref         0.1436
_reflns_number_gt                3036
_reflns_number_total             4135
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja071684esi20070309_053809_2.cif
_cod_data_source_block           damsmr0606
_cod_database_code               4109434