Hydrogenation of Esters Catalyzed by Ruthenium PN3-Pincer Complexes Containing an Aminophosphine Arm
Chen, Tao; Li, Huaifeng; Qu, Shuanglin; Zheng, Bin; He, Lipeng; Lai, Zhiping; Wang, Zhi-Xiang; Huang, Kuo-Wei; Organometallics 33 (2014) 4152–; doi:10.1021/om500549t

data_4084137
_publ_section_title
;
 Hydrogenation of Esters Catalyzed by Ruthenium PN3-Pincer Complexes
 Containing an Aminophosphine Arm
;
_journal_issue                   15
_journal_name_full               Organometallics
_journal_page_first              4152
_journal_paper_doi               10.1021/om500549t
_journal_volume                  33
_journal_year                    2014
_chemical_formula_moiety         'C17 H27 Cl N3 O2 P Ru1'
_chemical_formula_sum            'C17 H27 Cl N3 O2 P Ru'
_chemical_formula_weight         472.91
_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                102.266(7)
_cell_angle_beta                 96.939(7)
_cell_angle_gamma                90.800(6)
_cell_formula_units_Z            2
_cell_length_a                   7.7323(7)
_cell_length_b                   7.9990(6)
_cell_length_c                   16.7145(14)
_cell_measurement_reflns_used    3780
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.1
_cell_measurement_theta_min      3.4
_cell_volume                     1001.97(15)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART area-detector diffractometer'
_diffrn_measurement_method       '\f and \w scan'
_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  0.0505
_diffrn_reflns_av_sigmaI/netI    0.0478
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            13011
_diffrn_reflns_theta_full        27.15
_diffrn_reflns_theta_max         27.1
_diffrn_reflns_theta_min         3.4
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.011
_exptl_absorpt_correction_T_max  0.872
_exptl_absorpt_correction_T_min  0.849
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2002)'
_exptl_crystal_colour            'light violet'
_exptl_crystal_density_diffrn    1.567
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       brick
_exptl_crystal_F_000             763
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.510
_refine_diff_density_min         -0.607
_refine_diff_density_rms         0.130
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.286
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     230
_refine_ls_number_reflns         3780
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.286
_refine_ls_R_factor_all          0.0597
_refine_ls_R_factor_gt           0.0522
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         <0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+7.1547P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1249
_refine_ls_wR_factor_ref         0.1281
_reflns_number_gt                3388
_reflns_number_total             3780
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            om500549t_si_001.cif
_cod_data_source_block           chentao_11_sep_2011
_cod_depositor_comments          'Adding full bibliography for 4084137.cif.'
_cod_original_cell_volume        1001.97(14)
_cod_original_formula_sum        'C17 H27 Cl N3 O2 P Ru1'
_cod_database_code               4084137