Aliphatic versus Aromatic C−H Activation in the Formation of Abnormal Carbenes with Iridium: A Combined Experimental and Theoretical Study
Viciano, Mónica; Feliz, Marta; Corberán, Rosa; Mata, Jose A.; Clot, Eric; Peris, Eduardo; Organometallics 26 (2007) 5304–; doi:10.1021/om7006979

data_4073875
_publ_section_title
;
 Aliphatic versus Aromatic C&#x2212;H Activation in the Formation of
 Abnormal Carbenes with Iridium:&#x00A0; A Combined Experimental and
 Theoretical Study
;
_journal_issue                   22
_journal_name_full               Organometallics
_journal_page_first              5304
_journal_paper_doi               10.1021/om7006979
_journal_volume                  26
_journal_year                    2007
_chemical_formula_moiety         'C15 H23 Cl2 Ir N2'
_chemical_formula_sum            'C15 H23 Cl2 Ir N2'
_chemical_formula_weight         494.45
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_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                 101.7040(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.4921(4)
_cell_length_b                   16.5039(9)
_cell_length_c                   13.9741(8)
_cell_measurement_reflns_used    13751
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30.52
_cell_measurement_theta_min      1.93
_cell_volume                     1691.96(16)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.963
_diffrn_measured_fraction_theta_max 0.963
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0489
_diffrn_reflns_av_sigmaI/netI    0.0641
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            13751
_diffrn_reflns_theta_full        30.52
_diffrn_reflns_theta_max         30.52
_diffrn_reflns_theta_min         1.93
_exptl_absorpt_coefficient_mu    8.199
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.941
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             952
_exptl_crystal_size_max          0.226
_exptl_crystal_size_mid          0.109
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.870
_refine_diff_density_min         -1.012
_refine_diff_density_rms         0.168
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     188
_refine_ls_number_reflns         4979
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0683
_refine_ls_R_factor_gt           0.0369
_refine_ls_shift/su_max          0.019
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0276P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0691
_refine_ls_wR_factor_ref         0.0777
_reflns_number_gt                3472
_reflns_number_total             4979
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om7006979-file006.cif
_cod_data_source_block           str856m
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               4073875