Cationic Iridium and Rhodium Complexes with C‒N Chelating Primary Benzylic Amine Ligands as Potent Catalysts for Hydrogenation of Unsaturated Carbon‒Nitrogen Bonds
Sato, Yasuhiro; Kayaki, Yoshihito; Ikariya, Takao; Organometallics 35 (2016) 1257–; doi:10.1021/acs.organomet.6b00133

data_4088503
_publ_section_title
;
 Cationic Iridium and Rhodium Complexes with C--N Chelating Primary
 Benzylic Amine Ligands as Potent Catalysts for Hydrogenation of
 Unsaturated Carbon--Nitrogen Bonds
;
_journal_issue                   9
_journal_name_full               Organometallics
_journal_page_first              1257
_journal_paper_doi               10.1021/acs.organomet.6b00133
_journal_volume                  35
_journal_year                    2016
_chemical_absolute_configuration 'CHOOSE rm ad rmad syn or unk'
_chemical_formula_moiety         'C21 H30 F6 Ir N2 Sb'
_chemical_formula_sum            'C21 H30 F6 Ir N2 Sb'
_chemical_formula_weight         738.44
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.0000
_cell_angle_beta                 91.808(2)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            2
_cell_length_a                   8.6160(17)
_cell_length_b                   8.9487(16)
_cell_length_c                   15.580(3)
_cell_measurement_reflns_used    4785
_cell_measurement_temperature    93
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      3.28
_cell_volume                     1200.7(4)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku Corp., 2000)'
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    'CrystalStructure 4.1.1'
_computing_publication_material  'CrystalStructure 4.1.1 (Rigaku, 2015)'
_computing_structure_refinement  'CRYSTALS (Carruthers, et al., 1999)'
_computing_structure_solution    'SIR2002 (Burla, et al., 2003)'
_diffrn_ambient_temperature      93
_diffrn_detector_area_resol_mean 7.314
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Rigaku Saturn70'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0275
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            9682
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         4.520
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    6.732
_exptl_absorpt_correction_T_max  0.714
_exptl_absorpt_correction_T_min  0.457
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.042
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             704.00
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.050
_refine_diff_density_max         2.190
_refine_diff_density_min         -1.960
_refine_ls_abs_structure_details
'Flack, H. D. (1983), Acta Cryst. A39, 876-881.  2460 Friedel Pairs'
_refine_ls_abs_structure_Flack   0.33100
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     310
_refine_ls_number_reflns         5378
_refine_ls_R_factor_gt           0.0312
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[0.0010Fo^2^ + 0.7800\s(Fo^2^) + 0.5000]/(4Fo^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0880
_reflns_number_gt                5289
_reflns_number_total             5378
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            om6b00133_si_002.cif
_cod_data_source_block           '_1a'
_cod_original_cell_volume        1200.6(4)
_cod_database_code               4088503