A Ru-η6-Arene Complex as a C-Based Lewis Acid in the Activation of Hydrogen and Hydrogenation Catalysis
Michael P. Boone; Douglas W. Stephan; Journal of the American Chemical Society 135 (2013) 8508–8511; doi:10.1021/ja403912n

data_4119929
_publ_section_title
;
 A Ru-\h6-Arene Complex as a C-Based Lewis Acid in the Activation of
 Hydrogen and Hydrogenation Catalysis
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              8508
_journal_page_last               8511
_journal_paper_doi               10.1021/ja403912n
_journal_volume                  135
_journal_year                    2013
_chemical_formula_sum            'C51 H52 B Br P2 Ru'
_chemical_formula_weight         918.66
_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                94.881(2)
_cell_angle_beta                 99.001(2)
_cell_angle_gamma                105.431(2)
_cell_formula_units_Z            2
_cell_length_a                   11.9774(5)
_cell_length_b                   12.7147(6)
_cell_length_c                   14.4141(7)
_cell_measurement_reflns_used    8270
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.75
_cell_measurement_theta_min      2.47
_cell_volume                     2071.33(17)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \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  0.0595
_diffrn_reflns_av_sigmaI/netI    0.0701
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            47533
_diffrn_reflns_theta_full        28.41
_diffrn_reflns_theta_max         28.41
_diffrn_reflns_theta_min         1.68
_exptl_absorpt_coefficient_mu    1.457
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.7013
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.473
_exptl_crystal_description       plate
_exptl_crystal_F_000             944
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.222
_refine_diff_density_min         -0.926
_refine_diff_density_rms         0.101
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     505
_refine_ls_number_reflns         10311
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.0764
_refine_ls_R_factor_gt           0.0419
_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^)+(0.0261P)^2^+1.8567P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0730
_refine_ls_wR_factor_ref         0.0824
_reflns_number_gt                7272
_reflns_number_total             10311
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja403912n_si_002_4.cif
_cod_data_source_block           mb108_0m
_cod_original_cell_volume        2071.33(16)
_cod_database_code               4119929