Formal oxidative addition of a C-H bond by a 16e iridium(i) complex involves metal-ligand cooperation.
Kumar, Amit; Feller, Moran; Ben-David, Yehoshoa; Diskin-Posner, Yael; Milstein, David; Chemical communications (Cambridge, England) 54 (2018) 5365–5368; doi:10.1039/c8cc01885e

data_1549357
_publ_section_title
;
 Formal oxidative addition of a C-H bond by a 16e iridium(i) complex
 involves metal-ligand cooperation.
;
_journal_issue                   42
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              5365
_journal_page_last               5368
_journal_paper_doi               10.1039/c8cc01885e
_journal_volume                  54
_journal_year                    2018
_chemical_formula_moiety         'C37 H54 Ir N P2'
_chemical_formula_sum            'C37 H54 Ir N P2'
_chemical_formula_weight         766.95
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-03-05 deposited with the CCDC.
2018-05-01 downloaded from the CCDC.
;
_cell_angle_alpha                93.180(3)
_cell_angle_beta                 92.823(3)
_cell_angle_gamma                95.767(4)
_cell_formula_units_Z            2
_cell_length_a                   9.1192(4)
_cell_length_b                   10.6683(5)
_cell_length_c                   17.8231(5)
_cell_measurement_reflns_used    11899
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.7610
_cell_measurement_theta_min      3.6390
_cell_volume                     1719.89(12)
_computing_cell_refinement       'CrysAlisPro 1.171.39.4c (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.4c (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.4c (Rigaku OD, 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'XtaLAB Pro: Kappa dual home/near'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0614
_diffrn_reflns_av_unetI/netI     0.0525
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            32278
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.485
_diffrn_reflns_theta_min         3.394
_exptl_absorpt_coefficient_mu    4.000
_exptl_absorpt_correction_T_max  0.998
_exptl_absorpt_correction_T_min  0.982
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.4c (Rigaku Oxford Diffraction, 2015)
Analytical numeric absorption correction using a multifaceted crystal
            model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.481
_exptl_crystal_description       plate
_exptl_crystal_F_000             780
_exptl_crystal_size_max          0.157
_exptl_crystal_size_mid          0.027
_exptl_crystal_size_min          0.013
_refine_diff_density_max         1.782
_refine_diff_density_min         -1.797
_refine_diff_density_rms         0.134
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     383
_refine_ls_number_reflns         7852
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0384
_refine_ls_R_factor_gt           0.0306
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0344P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0667
_refine_ls_wR_factor_ref         0.0692
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6949
_reflns_number_total             7852
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8cc01885e2.cif
_cod_data_source_block           m1980
_cod_depositor_comments          'Adding full bibliography for 1549357.cif.'
_cod_database_code               1549357
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.572
_shelx_estimated_absorpt_t_max   0.950
_shelx_res_checksum              55426