Ligand-promoted dehydrogenation of alcohols catalyzed by Cp*Ir complexes. A new catalytic system for oxidant-free oxidation of alcohols.
Fujita, Ken-ichi; Tanino, Nobuhide; Yamaguchi, Ryohei; Organic letters 9 (2007) 109–111; doi:10.1021/ol062806v

data_1505267
_publ_section_title
;
 Ligand-promoted dehydrogenation of alcohols catalyzed by Cp*Ir complexes.
 A new catalytic system for oxidant-free oxidation of alcohols.
;
_journal_issue                   1
_journal_name_full               'Organic letters'
_journal_page_first              109
_journal_page_last               111
_journal_paper_doi               10.1021/ol062806v
_journal_volume                  9
_journal_year                    2007
_chemical_formula_moiety         'C15 H19 Cl Ir N O '
_chemical_formula_sum            'C15 H19 Cl Ir N O'
_chemical_formula_weight         456.99
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      19
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   7.8480(2)
_cell_length_b                   12.7189(3)
_cell_length_c                   15.2177(4)
_cell_measurement_reflns_used    13898
_cell_measurement_temperature    173.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     1519.00(7)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.7.0'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    SIR92
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.099
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            14868
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_exptl_absorpt_coefficient_mu    8.981
_exptl_absorpt_correction_T_max  0.106
_exptl_absorpt_correction_T_min  0.022
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
    Higashi, T. (1995). Program for Absorption Correction.
    Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            orange-yellow
_exptl_crystal_density_diffrn    1.998
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             872.00
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.25
_refine_diff_density_max         5.20
_refine_diff_density_min         -2.18
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     191
_refine_ls_number_reflns         2810
_refine_ls_R_factor_gt           0.0334
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
    Chebychev polynomial with 3 parameters (Carruthers & Watkin, 1979)
    6.0664    0.9707    4.9546
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0374
_reflns_number_gt                2810
_reflns_number_total             3482
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ol062806vsi20061118_034400.cif
_cod_data_source_block           '_complex2'
_cod_original_formula_sum        'C15 H19 Cl Ir N O '
_cod_database_code               1505267