Reductive Elimination at an Ortho-Metalated Iridium(III) Hydride Bearing a Tripodal Tetraphosphorus Ligand
Gloaguen, Yann; Jongens, Lianne M.; Reek, Joost N. H.; Lutz, Martin; de Bruin, Bas; van der Vlugt, Jarl Ivar; Organometallics 32 (2013) 4284–; doi:10.1021/om400451y

data_4081105
_publ_section_title
;
 Reductive Elimination at an Ortho-Metalated Iridium(III) Hydride Bearing
 a Tripodal Tetraphosphorus Ligand
;
_journal_issue                   15
_journal_name_full               Organometallics
_journal_page_first              4284
_journal_paper_doi               10.1021/om400451y
_journal_volume                  32
_journal_year                    2013
_chemical_formula_moiety         'C57 H48 Ir P4, F6 P, C H2 Cl2'
_chemical_formula_sum            'C58 H50 Cl2 F6 Ir P5'
_chemical_formula_weight         1278.93
_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                89.388(1)
_cell_angle_beta                 71.597(1)
_cell_angle_gamma                68.159(1)
_cell_formula_units_Z            2
_cell_length_a                   12.7688(3)
_cell_length_b                   12.9030(3)
_cell_length_c                   17.9973(3)
_cell_measurement_reflns_used    57336
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      1.71
_cell_volume                     2592.31(10)
_computing_cell_refinement       Peakref
_computing_data_collection       Apex2
_computing_data_reduction        'Eval15, SADABS-2008/1'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker Kappa ApexII'
_diffrn_measurement_method       '\f and \w 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  0.0235
_diffrn_reflns_av_sigmaI/netI    0.0182
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            65351
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.71
_exptl_absorpt_coefficient_mu    2.894
_exptl_absorpt_correction_T_max  0.4305
_exptl_absorpt_correction_T_min  0.3522
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS-2008/1
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.638
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1276
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.790
_refine_diff_density_min         -1.162
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     689
_refine_ls_number_reflns         11894
_refine_ls_number_restraints     336
_refine_ls_restrained_S_all      1.238
_refine_ls_R_factor_all          0.0243
_refine_ls_R_factor_gt           0.0210
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0244P)^2^+3.3658P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0523
_refine_ls_wR_factor_ref         0.0537
_reflns_number_gt                11038
_reflns_number_total             11894
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            om400451y_si_001.cif
_cod_data_source_block           l0372a
_cod_database_code               4081105