Hydrogenolysis of a Ruthenium Carbene Complex to Yield Dihydride-Dihydrogen Tautomers: Mechanistic Implications for Tandem ROMP-Hydrogenation Catalysis
Samantha D. Drouin; Glenn P. A. Yap; Deryn E. Fogg; Inorganic Chemistry 39 (2000) 5412–5414; doi:10.1021/ic000102q

data_4321525
_publ_contact_author
;
 Glenn P. A. Yap
 Department of Chemistry
 University of Ottawa
 130 Louis Pasteur St.
 Ottawa, Ontario K1N 6N5
 Canada
;
_publ_contact_author_email       gyap@uottawa.ca
_publ_contact_author_fax         '+ 613 562-5170 '
_publ_contact_author_phone       '+ 613 562-5800 ext 6051'
_publ_section_title
;
 Hydrogenolysis of a Ruthenium Carbene Complex to Yield
 Dihydride-Dihydrogen Tautomers: Mechanistic Implications for Tandem
 ROMP-Hydrogenation Catalysis
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5412
_journal_page_last               5414
_journal_paper_doi               10.1021/ic000102q
_journal_volume                  39
_journal_year                    2000
_chemical_formula_sum            'C40 H75 Cl2 N O P2 Ru'
_chemical_formula_weight         819.92
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.831(2)
_cell_length_b                   23.980(3)
_cell_length_c                   9.6048(9)
_cell_measurement_reflns_used    'reflections from 60 data frames'
_cell_measurement_temperature    203(2)
_cell_measurement_theta_max      28.29
_cell_measurement_theta_min      1.47
_cell_volume                     4106.9(8)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      203(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.2310
_diffrn_reflns_av_sigmaI/netI    0.2117
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            32693
_diffrn_reflns_theta_full        24.71
_diffrn_reflns_theta_max         24.71
_diffrn_reflns_theta_min         1.70
_diffrn_standards_decay_%        <1
_diffrn_standards_number         '50 standard frames at start and end'
_exptl_absorpt_coefficient_mu    0.621
_exptl_absorpt_correction_T_max  0.862144
_exptl_absorpt_correction_T_min  0.494348
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Blessing,R., Acta Cryst. (1995) A51 33-38.'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.326
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1752
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.905
_refine_diff_density_min         -0.954
_refine_diff_density_rms         0.158
_refine_ls_extinction_coef       0.0074(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     227
_refine_ls_number_reflns         3589
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.1179
_refine_ls_R_factor_gt           0.0670
_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^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1568
_refine_ls_wR_factor_ref         0.1799
_reflns_number_gt                2273
_reflns_number_total             3589
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic000102q.cif
_cod_data_source_block           df001a
_cod_original_cell_volume        4106.9(9)
_cod_database_code               4321525