CH Activation with an O-Donor Iridium-Methoxo Complex
William J. Tenn; Kenneth J. H. Young; Gaurav Bhalla; Jonas Oxgaard; William A. Goddard; Roy A. Periana; Journal of the American Chemical Society 127 (2005) 14172–14173; doi:10.1021/ja051497l

data_4111963
_publ_section_title
;
 CH Activation with an O-Donor Iridium-Methoxo Complex
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              14172
_journal_page_last               14173
_journal_paper_doi               10.1021/ja051497l
_journal_volume                  127
_journal_year                    2005
_chemical_formula_sum            'C24 H40 Ir2 O12'
_chemical_formula_weight         904.96
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                80.722(4)
_cell_angle_beta                 84.914(3)
_cell_angle_gamma                84.786(3)
_cell_formula_units_Z            2
_cell_length_a                   7.8771(16)
_cell_length_b                   11.924(2)
_cell_length_c                   16.046(3)
_cell_measurement_reflns_used    2414
_cell_measurement_temperature    133(2)
_cell_measurement_theta_max      26.02
_cell_measurement_theta_min      2.32
_cell_volume                     1477.1(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      133(2)
_diffrn_measured_fraction_theta_full 0.928
_diffrn_measured_fraction_theta_max 0.928
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0444
_diffrn_reflns_av_sigmaI/netI    0.1099
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            8995
_diffrn_reflns_theta_full        27.51
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_min         1.29
_exptl_absorpt_coefficient_mu    9.057
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    2.035
_exptl_crystal_density_meas      0
_exptl_crystal_description       needles
_exptl_crystal_F_000             868
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_refine_diff_density_max         3.603
_refine_diff_density_min         -2.606
_refine_diff_density_rms         0.330
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     358
_refine_ls_number_reflns         6310
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.0975
_refine_ls_R_factor_gt           0.0602
_refine_ls_shift/su_max          0.096
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0712P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1361
_refine_ls_wR_factor_ref         0.1484
_reflns_number_gt                4212
_reflns_number_total             6310
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja051497lsi20050914_102510.cif
_cod_data_source_block           iracacm
_cod_database_code               4111963