Synthesis of New Iridium N-Heterocyclic Carbene Complexes and Facile Intramolecular Alkyl C−H Bond Activation Reactions of the Carbene Ligand
Hanasaka, Fumihiro; Tanabe, Yusuke; Fujita, Ken-ichi; Yamaguchi, Ryohei; Organometallics 25 (2006) 826–; doi:10.1021/om050723x

data_4074657
_publ_section_title
;
 Synthesis of New Iridium N-Heterocyclic Carbene Complexes and Facile
 Intramolecular Alkyl C&#x2212;H Bond Activation Reactions of the Carbene
 Ligand
;
_journal_issue                   4
_journal_name_full               Organometallics
_journal_page_first              826
_journal_paper_doi               10.1021/om050723x
_journal_volume                  25
_journal_year                    2006
_chemical_formula_moiety         'C21 H33 F3 Ir N3 O3 S '
_chemical_formula_sum            'C21 H33 F3 Ir N3 O3 S'
_chemical_formula_weight         656.79
_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'
_cell_angle_alpha                90
_cell_angle_beta                 92.91(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.441(4)
_cell_length_b                   11.805(3)
_cell_length_c                   18.131(7)
_cell_measurement_reflns_used    19906
_cell_measurement_temperature    173.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.3
_cell_volume                     2445.6(14)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.6.0'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    SIR92
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.9959
_diffrn_measured_fraction_theta_max 0.9959
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.029
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            5862
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_exptl_absorpt_coefficient_mu    5.610
_exptl_absorpt_correction_T_max  0.326
_exptl_absorpt_correction_T_min  0.203
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
    Higashi, T. (1995). Program for Absorption Correction.
    Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.784
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1296.00
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.95
_refine_diff_density_min         -0.66
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     322
_refine_ls_number_reflns         4968
_refine_ls_R_factor_gt           0.0300
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[0.0048Fo^2^ + 1.0000\s(Fo^2^)]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0730
_reflns_number_gt                4968
_reflns_number_total             5586
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            om050723xsi20051217_125838.cif
_cod_data_source_block           '_complex_10_____'
_cod_original_cell_volume        2445(1)
_cod_original_formula_sum        'C21 H33 F3 Ir N3 O3 S '
_cod_database_code               4074657