Isolation and Crystal Structure of a Water-Soluble Iridium Hydride: A Robust and Highly Active Catalyst for Acid-Catalyzed Transfer Hydrogenations of Carbonyl Compounds in Acidic Media
Tsutomu Abura; Seiji Ogo; Yoshihito Watanabe; Shunichi Fukuzumi; Journal of the American Chemical Society 125 (2003) 4149–4154; doi:10.1021/ja0288237

data_4113625
_publ_contact_author_address
;
    Department of Material and Life Science, Graduate School of Engineering, 
    Osaka University, Suita, Osaka 565-0871, Japan
;
_publ_contact_author_email       ' ogo@ap.chem.eng.osaka-u.ac.jp'
_publ_contact_author_fax         ' 81(Japan)-6-6879-7370'
_publ_contact_author_name        ' Seiji Ogo'
_publ_contact_author_phone       ' 81(Japan)-6-6879-4140'
_publ_section_title
;
 Isolation and Crystal Structure of a Water-Soluble Iridium Hydride: A
 Robust and Highly Active Catalyst for Acid-Catalyzed Transfer
 Hydrogenations of Carbonyl Compounds in Acidic Media
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              4149
_journal_page_last               4154
_journal_paper_doi               10.1021/ja0288237
_journal_volume                  125
_journal_year                    2003
_chemical_formula_sum            'C20 H24 F6 Ir N2 P'
_chemical_formula_weight         629.61
_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'
_audit_creation_date             'Tue Sep 10 15:26:52 2002'
_audit_creation_method           'by teXsan'
_cell_angle_alpha                90
_cell_angle_beta                 96.569(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.924(1)
_cell_length_b                   15.025(2)
_cell_length_c                   15.823(2)
_cell_measurement_reflns_used    5967
_cell_measurement_temperature    123.2
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     2107.7(5)
_computing_cell_refinement       CRYSTALCLEAR
_computing_data_collection       CRYSTALCLEAR
_computing_data_reduction        'teXsan Ver. 1.11'
_computing_publication_material  'teXsan Ver. 1.11'
_computing_structure_refinement  'teXsan Ver. 1.10'
_computing_structure_solution    SIR92
_diffrn_detector_area_resol_mean 14.62
_diffrn_measured_fraction_theta_full 0.9655
_diffrn_measured_fraction_theta_max 0.9655
_diffrn_measurement_device_type  'Rigaku/MSC Mercury CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.042
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            16769
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_exptl_absorpt_coefficient_mu    6.489
_exptl_absorpt_correction_T_max  0.445
_exptl_absorpt_correction_T_min  0.330
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   Coppens_numerical
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.984
_exptl_crystal_description       Prism
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.200
_refine_diff_density_max         1.45
_refine_diff_density_min         -0.72
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.975
_refine_ls_hydrogen_treatment    'Positions (x, y, z) of H1 were refined.'
_refine_ls_number_parameters     274
_refine_ls_number_reflns         4674
_refine_ls_R_factor_gt           0.0300
_refine_ls_shift/su_max          0.0019
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + (0.02000(Max(Fo^2^,0) + 2Fc^2^)/3)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0618
_reflns_number_gt                3523
_reflns_number_total             4674
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ja0288237si20030117_105106.cif
_cod_data_source_block           '_[Cp*Ir(bpy)H](PF6)'
_cod_original_cell_volume        2107.7(4)
_cod_original_formula_sum        'C20 H24 F6 Ir N2 P '
_cod_database_code               4113625