Synthesis and Reactivities of Cp*Ir Amide and Hydride Complexes Bearing C−N Chelate Ligands
Arita, Sachiko; Koike, Takashi; Kayaki, Yoshihito; Ikariya, Takao; Organometallics 27 (2008) 2795–; doi:10.1021/om800124f

data_4071360
_publ_section_title
;
 Synthesis and Reactivities of Cp*Ir Amide and Hydride Complexes Bearing
 C&#x2212;N Chelate Ligands
;
_journal_issue                   12
_journal_name_full               Organometallics
_journal_page_first              2795
_journal_paper_doi               10.1021/om800124f
_journal_volume                  27
_journal_year                    2008
_chemical_formula_moiety         'C31 H34 Ir N O2 '
_chemical_formula_sum            'C31 H34 Ir N O2'
_chemical_formula_weight         644.84
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.0000
_cell_angle_beta                 95.293(5)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   10.922(4)
_cell_length_b                   19.511(7)
_cell_length_c                   12.677(5)
_cell_measurement_reflns_used    8980
_cell_measurement_temperature    293.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.1
_cell_volume                     2689.9(17)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    SIR92
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.045
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            20929
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    5.005
_exptl_absorpt_correction_T_max  0.368
_exptl_absorpt_correction_T_min  0.221
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.592
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1280.00
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         3.34
_refine_diff_density_min         -3.71
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_parameters     398
_refine_ls_number_reflns         20929
_refine_ls_R_factor_gt           0.0377
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[0.0001Fo^2^ + 0.9200\s(Fo^2^) + 0.2500]/(4Fo^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0913
_reflns_number_gt                16634
_reflns_number_total             6118
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            om800124f-file003.cif
_cod_data_source_block           '__C5Me5IrNH2CPh2C6H4OAc'
_cod_original_cell_volume        2689.8(17)
_cod_original_formula_sum        'C31 H34 Ir N O2 '
_cod_database_code               4071360