Well-Defined Triflylamide-Tethered Arene−Ru(Tsdpen) Complexes for Catalytic Asymmetric Hydrogenation of Ketones
Ito, Masato; Endo, Yoshinori; Ikariya, Takao; Organometallics 27 (2008) 6053–; doi:10.1021/om800735z

data_4072295
_publ_section_title
;
 Well-Defined Triflylamide-Tethered Arene&#x2212;Ru(Tsdpen) Complexes for
 Catalytic Asymmetric Hydrogenation of Ketones
;
_journal_issue                   23
_journal_name_full               Organometallics
_journal_page_first              6053
_journal_paper_doi               10.1021/om800735z
_journal_volume                  27
_journal_year                    2008
_chemical_absolute_configuration rmad
_chemical_formula_moiety         'C30 H30 F3 N3 O4 Ru S2, C2 H3 N '
_chemical_formula_sum            'C32 H33 F3 N4 O4 Ru S2'
_chemical_formula_weight         759.82
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      4
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90.0000
_cell_angle_beta                 99.369(10)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            2
_cell_length_a                   10.3427(18)
_cell_length_b                   13.9319(18)
_cell_length_c                   11.2884(19)
_cell_measurement_reflns_used    4083
_cell_measurement_temperature    193.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.3
_cell_volume                     1604.9(4)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    SIR92
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.042
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            17721
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    0.680
_exptl_absorpt_correction_T_max  0.815
_exptl_absorpt_correction_T_min  0.765
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.572
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             776.00
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         1.73
_refine_diff_density_min         -0.77
_refine_ls_abs_structure_details
'Flack, H. D. (1983), Acta Cryst. A39, 876-881.  3343 Friedel Pairs'
_refine_ls_abs_structure_Flack   -0.00(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     449
_refine_ls_number_reflns         7129
_refine_ls_R_factor_gt           0.0383
_refine_ls_shift/su_max          0.0064
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[0.0010Fo^2^ + 0.4450\s(Fo^2^)]/(4Fo^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1132
_reflns_number_gt                6009
_reflns_number_total             7129
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            om800735z_si_004.cif
_cod_data_source_block           '__PhCH2CH2NTfRuTsdpen_no2'
_cod_original_formula_sum        'C32 H33 F3 N4 O4 Ru S2 '
_cod_database_code               4072295