β-Elimination-Immune PCcarbeneP Iridium Complexes via Double C‒H Activation: Ligand‒Metal Cooperation in Hydrogen Activation
Burford, Richard J.; Piers, Warren E.; Parvez, Masood; Organometallics 31 (2012) 2949–; doi:10.1021/om300127g

data_4078116
_publ_section_title
;
 \b-Elimination-Immune PCcarbeneP Iridium Complexes via Double C--H
 Activation: Ligand--Metal Cooperation in Hydrogen Activation
;
_journal_issue                   8
_journal_name_full               Organometallics
_journal_page_first              2949
_journal_paper_doi               10.1021/om300127g
_journal_volume                  31
_journal_year                    2012
_chemical_formula_sum            'C34 H47 Ir P2'
_chemical_formula_weight         709.86
_chemical_name_systematic
;
 ?
;
_space_group_IT_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                97.4904(12)
_cell_angle_beta                 92.3654(16)
_cell_angle_gamma                115.5734(14)
_cell_formula_units_Z            2
_cell_length_a                   10.1632(4)
_cell_length_b                   11.1101(5)
_cell_length_c                   15.4725(7)
_cell_measurement_temperature    173(2)
_cell_volume                     1553.14(12)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_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  0.0353
_diffrn_reflns_av_sigmaI/netI    0.0401
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            13642
_diffrn_reflns_theta_full        27.55
_diffrn_reflns_theta_max         27.55
_diffrn_reflns_theta_min         2.59
_exptl_absorpt_coefficient_mu    4.422
_exptl_absorpt_correction_T_max  0.6189
_exptl_absorpt_correction_T_min  0.4167
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.518
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             716
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.958
_refine_diff_density_min         -1.719
_refine_diff_density_rms         0.131
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     345
_refine_ls_number_reflns         7075
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0370
_refine_ls_R_factor_gt           0.0329
_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^)+(0.0260P)^2^+6.7053P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0773
_refine_ls_wR_factor_ref         0.0798
_reflns_number_gt                6572
_reflns_number_total             7075
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om300127g_si_001.cif
_cod_data_source_block           wp1116
_cod_database_code               4078116