New CNN-Type Ruthenium Pincer NHC Complexes. Mild, Efficient Catalytic Hydrogenation of Esters
Fogler, Eran; Balaraman, Ekambaram; Ben-David, Yehoshua; Leitus, Gregory; Shimon, Linda, J. W.; Milstein, David; Organometallics 30 (2011) 3826–; doi:10.1021/om200367j

data_4064859
_publ_section_title
;
 New CNN-Type Ruthenium Pincer NHC Complexes. Mild, Efficient Catalytic
 Hydrogenation of Esters
;
_journal_issue                   14
_journal_name_full               Organometallics
_journal_page_first              3826
_journal_paper_doi               10.1021/om200367j
_journal_volume                  30
_journal_year                    2011
_chemical_formula_moiety         'C42 H37 N4 O1.25 P Ru, C32 H12 B F24'
_chemical_formula_sum            'C74 H49 B F24 N4 O1.25 P Ru'
_chemical_formula_weight         1613.02
_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                113.3160(10)
_cell_angle_beta                 93.0940(10)
_cell_angle_gamma                101.1520(10)
_cell_formula_units_Z            2
_cell_length_a                   11.5507(3)
_cell_length_b                   17.3308(5)
_cell_length_c                   19.5847(5)
_cell_measurement_reflns_used    91452
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      34.10
_cell_measurement_theta_min      1.82
_cell_volume                     3495.11(17)
_computing_cell_refinement       'Bruker Apex2'
_computing_data_collection       'Bruker Apex2'
_computing_data_reduction        'Bruker Apex2'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker KappaApexII CCD'
_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  0.0957
_diffrn_reflns_av_sigmaI/netI    0.0754
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            91452
_diffrn_reflns_theta_full        34.10
_diffrn_reflns_theta_max         34.10
_diffrn_reflns_theta_min         1.82
_exptl_absorpt_coefficient_mu    0.360
_exptl_absorpt_correction_T_max  0.9446
_exptl_absorpt_correction_T_min  0.9185
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker Apex2 SADABS'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.533
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1622
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.16
_refine_diff_density_max         1.427
_refine_diff_density_min         -1.432
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1047
_refine_ls_number_reflns         28402
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0698
_refine_ls_R_factor_gt           0.0515
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0722P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1339
_refine_ls_wR_factor_ref         0.1411
_reflns_number_gt                21413
_reflns_number_total             28402
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om200367j_si_001.cif
_cod_data_source_block           compound5
_cod_original_cell_volume        3495.10(16)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4064859