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_4109433
_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         'C27 H38 N P Ru'
_chemical_formula_sum            'C27 H38 N P Ru'
_chemical_formula_weight         508.62
_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                84.0995(9)
_cell_angle_beta                 79.3200(9)
_cell_angle_gamma                78.8049(9)
_cell_formula_units_Z            4
_cell_length_a                   8.3256(5)
_cell_length_b                   15.1105(10)
_cell_length_c                   21.0117(14)
_cell_measurement_reflns_used    5954
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      26.36
_cell_measurement_theta_min      2.49
_cell_volume                     2542.0(3)
_computing_cell_refinement       'Bruker SAINT (Bruker, 1997)'
_computing_data_collection       'Bruker SMART (Bruker, 1997)'
_computing_data_reduction        'Bruker SAINT (Bruker, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL (Bruker, 1997)'
_computing_publication_material  'Bruker SHELXTL (Bruker, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      193(2)
_diffrn_detector_area_resol_mean 8.192
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type
'Bruker PLATFORM diffractometer/SMART 1000 CCD area detector'
_diffrn_measurement_method       '\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  0.0170
_diffrn_reflns_av_sigmaI/netI    0.0258
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            19436
_diffrn_reflns_theta_full        26.39
_diffrn_reflns_theta_max         26.39
_diffrn_reflns_theta_min         0.99
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.693
_exptl_absorpt_correction_T_max  0.8296
_exptl_absorpt_correction_T_min  0.6732
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'Bruker SHELXTL (Bruker, 1997)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.329
_exptl_crystal_description       prism
_exptl_crystal_F_000             1064
_exptl_crystal_size_max          0.62
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.316
_refine_diff_density_min         -0.670
_refine_diff_density_rms         0.102
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     553
_refine_ls_number_reflns         10336
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.089
_refine_ls_R_factor_all          0.0282
_refine_ls_R_factor_gt           0.0247
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0339P)^2^+1.1523P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0656
_refine_ls_wR_factor_ref         0.0691
_reflns_number_gt                9377
_reflns_number_total             10336
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ja071684esi20070309_053809_1.cif
_cod_data_source_block           dal0549
_cod_database_code               4109433