Synthesis of New Iridium N-Heterocyclic Carbene Complexes Bearing a Functionalized Cp* Ligand and Their High Catalytic Activities in the Oppenauer-Type Oxidation of Alcohol
Hanasaka, Fumihiro; Fujita, Ken-ichi; Yamaguchi, Ryohei; Organometallics 25 (2006) 4643–; doi:10.1021/om060475k

data_4074224
_publ_section_title
;
 Synthesis of New Iridium N-Heterocyclic Carbene Complexes Bearing a
 Functionalized Cp* Ligand and Their High Catalytic Activities in the
 Oppenauer-Type Oxidation of Alcohol
;
_journal_issue                   19
_journal_name_full               Organometallics
_journal_page_first              4643
_journal_paper_doi               10.1021/om060475k
_journal_volume                  25
_journal_year                    2006
_chemical_formula_moiety         'C20 H34 Cl2 Ir N3 '
_chemical_formula_sum            'C20 H34 Cl2 Ir N3'
_chemical_formula_weight         579.63
_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                92.017(7)
_cell_angle_beta                 94.372(9)
_cell_angle_gamma                100.092(9)
_cell_formula_units_Z            4
_cell_length_a                   15.718(2)
_cell_length_b                   18.680(2)
_cell_length_c                   8.5179(7)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296.1
_cell_measurement_theta_max      14.8
_cell_measurement_theta_min      14.0
_cell_volume                     2452.1(5)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.6.0'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    'DIRDIF99 (PATTY)'
_diffrn_measured_fraction_theta_full 0.9991
_diffrn_measured_fraction_theta_max 0.9991
_diffrn_measurement_device_type  'Rigaku AFC5S'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.017
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            11641
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    5.686
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.570
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1144.00
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.59
_refine_diff_density_min         -2.57
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.798
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     553
_refine_ls_number_reflns         7649
_refine_ls_R_factor_gt           0.0400
_refine_ls_shift/su_max          0.0030
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
'w = 1/[0.0010Fo^2^ + 3.0000\s(Fo^2^) + 0.5000]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0430
_reflns_number_gt                7649
_reflns_number_total             11641
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            om060475ksi20060530_124739.cif
_cod_data_source_block           4a
_cod_original_cell_volume        2452.2(4)
_cod_original_formula_sum        'C20 H34 Cl2 Ir N3 '
_cod_database_code               4074224