orthoC−H Activation of Haloarenes and Anisole by an Electron-Rich Iridium(I) Complex: Mechanism and Origin of Regio- and Chemoselectivity. An Experimental and Theoretical Study
Ben-Ari, Eyal; Cohen, Revital; Gandelman, Mark; Shimon, Linda J. W.; Martin, Jan M. L.; Milstein, David; Organometallics 25 (2006) 3190–; doi:10.1021/om060078+

data_4083791
_publ_section_title
;
 orthoC&#x2212;H Activation of Haloarenes and Anisole by an Electron-Rich
 Iridium(I) Complex:&#x00A0; Mechanism and Origin of Regio-
 and&#x00A0;Chemoselectivity. An&#x00A0;Experimental
 and&#x00A0;Theoretical&#x00A0;Study
;
_journal_issue                   13
_journal_name_full               Organometallics
_journal_page_first              3190
_journal_paper_doi               10.1021/om060078+
_journal_volume                  25
_journal_year                    2006
_chemical_formula_sum            'C62 H63 B F24 Ir N O P2'
_chemical_formula_weight         1559.08
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 94.42(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.000(4)
_cell_length_b                   18.742(4)
_cell_length_c                   19.172(4)
_cell_measurement_reflns_used    13105
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.91
_cell_volume                     6449(2)
_computing_cell_refinement       HKL
_computing_data_collection       'Collect Package (Bruker Nonius)'
_computing_data_reduction        HKL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Nonius KappaCCD'
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0600
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            12011
_diffrn_reflns_theta_full        25.68
_diffrn_reflns_theta_max         25.68
_diffrn_reflns_theta_min         2.99
_exptl_absorpt_coefficient_mu    2.231
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.606
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3112
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.127
_refine_diff_density_min         -1.165
_refine_diff_density_rms         0.117
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     846
_refine_ls_number_reflns         12011
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.0691
_refine_ls_R_factor_gt           0.0391
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0495P)^2^+6.7749P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0852
_refine_ls_wR_factor_ref         0.0978
_reflns_number_gt                8860
_reflns_number_total             12011
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om060078%2Bsi20060124_073955.cif
_cod_data_source_block           m377
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               4083791