Enantioselective Michael Reaction Catalyzed by Well-Defined Chiral Ru Amido Complexes: Isolation and Characterization of the Catalyst Intermediate, Ru Malonato Complex Having a Metal-Carbon Bond
Masahito Watanabe; Kunihiko Murata; Takao Ikariya; Journal of the American Chemical Society 125 (2003) 7508–7509; doi:10.1021/ja035435b

data_4113838
_publ_contact_author_email       tikariya@o.cc.titech.ac.jp
_publ_contact_author_fax         +81-3-5734-2636
_publ_contact_author_name        'Takao IKARIYA'
_publ_contact_author_phone       +81-3-5734-2637
_publ_section_title
;
 Enantioselective Michael Reaction Catalyzed by Well-Defined Chiral Ru
 Amido Complexes: Isolation and Characterization of the Catalyst
 Intermediate, Ru Malonato Complex Having a Metal-Carbon Bond
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              7508
_journal_page_last               7509
_journal_paper_doi               10.1021/ja035435b
_journal_volume                  125
_journal_year                    2003
_chemical_formula_moiety         'C35 H40 N2 O6 S Ru '
_chemical_formula_sum            'C35 H40 N2 O6 Ru S'
_chemical_formula_weight         717.84
_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'
_audit_creation_date             2003-03-13
_audit_creation_method           'by CrystalStructure v3.00'
_cell_angle_alpha                90
_cell_angle_beta                 90.575(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.098(2)
_cell_length_b                   22.593(6)
_cell_length_c                   17.761(5)
_cell_measurement_reflns_used    15687
_cell_measurement_temperature    293.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.1
_cell_volume                     3249.4(15)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure Ver. 3.00'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    SIR88
_diffrn_detector_area_resol_mean 27.91
_diffrn_measured_fraction_theta_full 0.9956
_diffrn_measured_fraction_theta_max 0.9970
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.077
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            27338
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    0.595
_exptl_absorpt_correction_T_max  0.888
_exptl_absorpt_correction_T_min  0.705
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.467
_exptl_crystal_description       prism
_exptl_crystal_F_000             1488.00
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         2.44
_refine_diff_density_min         -2.17
_refine_ls_abs_structure_details
;
Flack, H. D. (1983), Acta Cryst. A39, 876-881.  0 Friedel Pairs
;
_refine_ls_abs_structure_Flack   0.05(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     891
_refine_ls_number_reflns         14196
_refine_ls_R_factor_gt           0.0900
_refine_ls_shift/su_max          0.0070
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
w = 1/[0.0010Fo^2^ + 1.1000\s^2^(Fo) + 0.0000]/(4Fo^2^)
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.2080
_reflns_number_gt                11808
_reflns_number_total             13628
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ja035435bsi20030418_064054.cif
_cod_data_source_block           '__malonate'
_cod_original_formula_sum        'C35 H40 N2 O6 S Ru '
_cod_database_code               4113838