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_4071359
_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         'C19 H26 Ir N '
_chemical_formula_sum            'C19 H26 Ir N'
_chemical_formula_weight         460.64
_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                 112.772(6)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   8.612(6)
_cell_length_b                   22.988(16)
_cell_length_c                   9.451(7)
_cell_measurement_reflns_used    5185
_cell_measurement_temperature    193.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.1
_cell_volume                     1725(2)
_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 0.971
_diffrn_measured_fraction_theta_max 0.971
_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  0.060
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            6800
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    7.755
_exptl_absorpt_correction_T_max  0.460
_exptl_absorpt_correction_T_min  0.131
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.773
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             896.00
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         5.58
_refine_diff_density_min         -7.16
_refine_ls_extinction_coef       70(6)
_refine_ls_extinction_method
'Larson (1970) Crystallographic Computing eq. 22'
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     217
_refine_ls_number_reflns         6800
_refine_ls_R_factor_gt           0.0521
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[0.0010Fo^2^ + 1.5000\s(Fo^2^) + 0.9000]/(4Fo^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1590
_reflns_number_gt                2648
_reflns_number_total             3840
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            om800124f-file003.cif
_cod_data_source_block           '__C5Me5IrNHCMe2C6H4'
_cod_original_formula_sum        'C19 H26 Ir N '
_cod_database_code               4071359