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_4072294
_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_formula_moiety         'C12 H14 Cl F3 N2 O2 Ru S '
_chemical_formula_sum            'C12 H14 Cl F3 N2 O2 Ru S'
_chemical_formula_weight         443.83
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.0000
_cell_angle_beta                 105.102(16)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   11.781(15)
_cell_length_b                   9.656(12)
_cell_length_c                   14.300(19)
_cell_measurement_reflns_used    5117
_cell_measurement_temperature    193.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.4
_cell_volume                     1571(3)
_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 0.953
_diffrn_measured_fraction_theta_max 0.955
_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  0.059
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            11263
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    1.338
_exptl_absorpt_correction_T_max  0.512
_exptl_absorpt_correction_T_min  0.428
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.877
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             880.00
_exptl_crystal_size_max          1.20
_exptl_crystal_size_mid          0.70
_exptl_crystal_size_min          0.50
_refine_diff_density_max         1.87
_refine_diff_density_min         -0.90
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     213
_refine_ls_number_reflns         3449
_refine_ls_R_factor_gt           0.0440
_refine_ls_shift/su_max          0.0050
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[0.0020Fo^2^ + 1.0000\s(Fo^2^)]/(4Fo^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1630
_reflns_number_gt                2958
_reflns_number_total             3449
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            om800735z_si_003.cif
_cod_data_source_block           '__PhCH2CH2CH2NTfRuClNCCH3'
_cod_original_formula_sum        'C12 H14 Cl F3 N2 O2 Ru S '
_cod_database_code               4072294