Formation and reactivity of an (alkene)peroxoiridium(III) intermediate supported by an amidinato ligand.
Kelley, Matthew R.; Rohde, Jan-Uwe; Dalton transactions (Cambridge, England : 2003) 43 (2014) 527–537; doi:10.1039/c3dt52283k

data_7028274
_publ_section_title
;
 Formation and reactivity of an (alkene)peroxoiridium(III) intermediate
 supported by an amidinato ligand.
;
_journal_issue                   2
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              527
_journal_page_last               537
_journal_paper_doi               10.1039/c3dt52283k
_journal_volume                  43
_journal_year                    2014
_chemical_formula_iupac          '[Ir (C14 H13 N2) (C8 H12)]'
_chemical_formula_moiety         'C22 H25 Ir N2'
_chemical_formula_structural     '(Ir (C14 H13 N2) (C8 H12))'
_chemical_formula_sum            'C22 H25 Ir N2'
_chemical_formula_weight         509.64
_chemical_name_systematic
; 
(\h^4^-Cyclooctadiene)(<i>N</i>,<i>N'</i>-diphenylacetamidinato-
\k^2^<i>N</i>,<i>N'</i>)iridium(I)
;
_chemical_properties_physical    air-sensitive
_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   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                80.122(5)
_cell_angle_beta                 86.130(5)
_cell_angle_gamma                89.199(5)
_cell_formula_units_Z            4
_cell_length_a                   11.4490(12)
_cell_length_b                   11.5722(13)
_cell_length_c                   14.0712(15)
_cell_measurement_reflns_used    6509
_cell_measurement_temperature    190(2)
_cell_measurement_theta_max      25.35
_cell_measurement_theta_min      2.50
_cell_volume                     1832.5(3)
_computing_cell_refinement       'HKL-2000 (Otwinowski & Minor, 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction        'HKL-2000 (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'Diamond 3.2 (Crystal Impact, 1997-2012)'
_computing_publication_material  'SHELXTL v6.1 (Bruker AXS, 2001)'
_computing_structure_refinement  'SHELXTL v6.1 (Bruker AXS, 2001)'
_computing_structure_solution    'SHELXTL v6.1 (Bruker AXS, 2001)'
_diffrn_ambient_temperature      190(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Nonius KappaCCD diffractometer'
_diffrn_measurement_method       'area detector, \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed x-ray tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0509
_diffrn_reflns_av_sigmaI/netI    0.0729
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            12060
_diffrn_reflns_theta_full        25.37
_diffrn_reflns_theta_max         25.37
_diffrn_reflns_theta_min         2.50
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    7.292
_exptl_absorpt_correction_T_max  0.9473
_exptl_absorpt_correction_T_min  0.2435
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'HKL-2000 (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.847
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       blade
_exptl_crystal_F_000             992
_exptl_crystal_recrystallization_method
;
n-pentane, -15 deg C
;
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.01
_refine_diff_density_max         3.053
_refine_diff_density_min         -1.695
_refine_diff_density_rms         0.195
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     477
_refine_ls_number_reflns         6661
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0699
_refine_ls_R_factor_gt           0.0392
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0419P)^2^+1.3078P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0830
_refine_ls_wR_factor_ref         0.0969
_reflns_number_gt                4770
_reflns_number_total             6661
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            c3dt52283k.txt
_cod_data_source_block           roh133
_cod_database_code               7028274