Dehydrogenative oxidation of primary and secondary alcohols catalyzed by a Cp*Ir complex having a functional C,N-chelate ligand.
Fujita, Ken-ichi; Yoshida, Tetsuya; Imori, Yoichiro; Yamaguchi, Ryohei; Organic letters 13 (2011) 2278–2281; doi:10.1021/ol2005424

data_1502131
_publ_section_title
;
 Dehydrogenative oxidation of primary and secondary alcohols catalyzed by
 a Cp*Ir complex having a functional C,N-chelate ligand.
;
_journal_issue                   9
_journal_name_full               'Organic letters'
_journal_page_first              2278
_journal_page_last               2281
_journal_paper_doi               10.1021/ol2005424
_journal_volume                  13
_journal_year                    2011
_chemical_formula_moiety         'C21 H23 Cl Ir N O '
_chemical_formula_sum            'C21 H23 Cl Ir N O'
_chemical_formula_weight         533.09
_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                73.5179(16)
_cell_angle_beta                 74.6237(14)
_cell_angle_gamma                73.8917(10)
_cell_formula_units_Z            2
_cell_length_a                   8.4451(3)
_cell_length_b                   10.5706(4)
_cell_length_c                   11.3837(6)
_cell_measurement_reflns_used    8476
_cell_measurement_temperature    173.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.1
_cell_volume                     916.83(7)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    SIR92
_diffrn_ambient_temperature      173.1
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_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  0.038
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            9067
_diffrn_reflns_theta_full        27.46
_diffrn_reflns_theta_max         27.46
_exptl_absorpt_coefficient_mu    7.456
_exptl_absorpt_correction_T_max  0.155
_exptl_absorpt_correction_T_min  0.102
_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
_exptl_crystal_density_diffrn    1.931
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             516.00
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.25
_refine_diff_density_max         1.88
_refine_diff_density_min         -0.98
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     249
_refine_ls_number_reflns         3961
_refine_ls_R_factor_gt           0.0235
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[0.0002Fo^2^ + 1.0000\s(Fo^2^)]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0325
_reflns_number_gt                3960
_reflns_number_total             4153
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ol2005424_si_001.cif
_cod_data_source_block           '_complex3'
_cod_original_formula_sum        'C21 H23 Cl Ir N O '
_cod_database_code               1502131