1,4- and 1,3-Metal Migration in a Cp*IrIIIComplex: Experimental Evidence of Direct 1,3-Metal Migration
Ikeda, Yousuke; Takano, Koichi; Kodama, Shintaro; Ishii, Youichi; Organometallics 33 (2014) 3998–; doi:10.1021/om5005258

data_4084061
_publ_section_title
;
 1,4- and 1,3-Metal Migration in a Cp*IrIIIComplex: Experimental Evidence
 of Direct 1,3-Metal Migration
;
_journal_issue                   15
_journal_name_full               Organometallics
_journal_page_first              3998
_journal_paper_doi               10.1021/om5005258
_journal_volume                  33
_journal_year                    2014
_chemical_formula_moiety         'C60 H49 B F24 Ir P'
_chemical_formula_sum            'C60 H49 B F24 Ir P'
_chemical_formula_weight         1460.01
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                84.555(4)
_cell_angle_beta                 79.232(3)
_cell_angle_gamma                88.647(4)
_cell_formula_units_Z            2
_cell_length_a                   12.4513(16)
_cell_length_b                   14.0924(18)
_cell_length_c                   16.869(2)
_cell_measurement_reflns_used    8962
_cell_measurement_temperature    123
_cell_measurement_theta_max      27.49
_cell_measurement_theta_min      3.19
_cell_volume                     2894.7(6)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    SIR97
_diffrn_ambient_temperature      123
_diffrn_detector_area_resol_mean 7.314
_diffrn_measured_fraction_theta_full 0.955
_diffrn_measured_fraction_theta_max 0.955
_diffrn_measurement_device_type  'Rigaku Mercury70'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0910
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            21973
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.457
_exptl_absorpt_correction_T_max  0.692
_exptl_absorpt_correction_T_min  0.357
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'NUMABS (Rigaku, 1999)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.675
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1444.00
_exptl_crystal_size_max          0.410
_exptl_crystal_size_mid          0.243
_exptl_crystal_size_min          0.150
_refine_diff_density_max         1.460
_refine_diff_density_min         -1.360
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_parameters     797
_refine_ls_number_reflns         12687
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0475
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0374P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1063
_reflns_number_gt                10660
_reflns_number_total             12687
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            om5005258_si_002.cif
_cod_data_source_block           4
_cod_depositor_comments
'Adding full bibliography for 4084059--4084062.cif.'
_cod_original_cell_volume        2894.8(7)
_cod_database_code               4084061