A Mechanism Displaying Autocatalysis: The Hydrogenation of Acetophenone Catalyzed by RuH(S-binap)(app) Where app Is the Amido Ligand Derived from 2-Amino-2-(2-pyridyl)propane
Hadzovic, Alen; Song, Datong; MacLaughlin, Christina M.; Morris, Robert H.; Organometallics 26 (2007) 5987–; doi:10.1021/om700849w

data_4074046
_publ_section_title
;
 A Mechanism Displaying Autocatalysis:&#x00A0; The Hydrogenation of
 Acetophenone Catalyzed by RuH(S-binap)(app) Where app Is the Amido Ligand
 Derived from 2-Amino-2-(2-pyridyl)propane
;
_journal_issue                   24
_journal_name_full               Organometallics
_journal_page_first              5987
_journal_paper_doi               10.1021/om700849w
_journal_volume                  26
_journal_year                    2007
_chemical_formula_sum            'C55 H51 N2 P2 Ru'
_chemical_formula_weight         902.99
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_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                 95.22(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.139(2)
_cell_length_b                   12.076(2)
_cell_length_c                   16.788(3)
_cell_measurement_temperature    150(2)
_cell_volume                     2248.9(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_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  0.0453
_diffrn_reflns_av_sigmaI/netI    0.0448
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            23147
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         2.91
_exptl_absorpt_coefficient_mu    0.459
_exptl_absorpt_correction_T_max  0.841
_exptl_absorpt_correction_T_min  0.789
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
multi-scan from symmetry-related measurements 
 Sortav (Blessing 1995)
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.334
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             938
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.38
_refine_diff_density_max         1.212
_refine_diff_density_min         -0.943
_refine_diff_density_rms         0.088
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.07(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     541
_refine_ls_number_reflns         9593
_refine_ls_number_restraints     11
_refine_ls_restrained_S_all      1.079
_refine_ls_R_factor_all          0.0482
_refine_ls_R_factor_gt           0.0431
_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^)+(0.0653P)^2^+2.1612P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1114
_refine_ls_wR_factor_ref         0.1156
_reflns_number_gt                8935
_reflns_number_total             9593
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om700849w-file003.cif
_cod_data_source_block           RuH(S-binap)(app)
_cod_original_cell_volume        2248.7(8)
_cod_original_sg_symbol_H-M      P2(1)
_cod_database_code               4074046