Bifunctional Triflylamide-Tethered Cp′Rh and Cp′Ir Complexes: A New Entry for Asymmetric Hydrogenation Catalysts
Ito, Masato; Endo, Yoshinori; Tejima, Noriko; Ikariya, Takao; Organometallics 29 (2010) 2397–; doi:10.1021/om1001809

data_4065877
_publ_section_title
;
 Bifunctional Triflylamide-Tethered Cp&#x2032;Rh and Cp&#x2032;Ir
 Complexes: A New Entry for Asymmetric Hydrogenation Catalysts
;
_journal_issue                   11
_journal_name_full               Organometallics
_journal_page_first              2397
_journal_paper_doi               10.1021/om1001809
_journal_volume                  29
_journal_year                    2010
_chemical_formula_moiety         'C14 H19 Cl F3 Ir N2 O2 S '
_chemical_formula_sum            'C14 H19 Cl F3 Ir N2 O2 S'
_chemical_formula_weight         564.04
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                76.665(11)
_cell_angle_beta                 87.742(11)
_cell_angle_gamma                85.661(10)
_cell_formula_units_Z            4
_cell_length_a                   9.413(4)
_cell_length_b                   14.029(5)
_cell_length_c                   14.353(6)
_cell_measurement_reflns_used    4311
_cell_measurement_temperature    93.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     1838.5(13)
_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    'DIRDIF99 (PATTY)'
_diffrn_ambient_temperature      93
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.968
_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  0.033
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            20244
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    7.578
_exptl_absorpt_correction_T_max  0.220
_exptl_absorpt_correction_T_min  0.179
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.037
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1080.00
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         2.54
_refine_diff_density_min         -1.81
_refine_ls_extinction_coef       12(4)
_refine_ls_extinction_method
'Larson (1970) Crystallographic Computing eq. 22'
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     472
_refine_ls_number_reflns         8181
_refine_ls_R_factor_gt           0.0358
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[0.0010Fo^2^ + 0.9335\s(Fo^2^)]/(4Fo^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1103
_reflns_number_gt                6919
_reflns_number_total             8181
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            om1001809_si_002.cif
_cod_data_source_block           '__Ir5a'
_cod_original_cell_volume        1838.6(13)
_cod_original_formula_sum        'C14 H19 Cl F3 Ir N2 O2 S '
_cod_database_code               4065877