Iridium Bis(phosphinite)p-XPCP Pincer Complexes: Highly Active Catalysts for the Transfer Dehydrogenation of Alkanes
Inigo Göttker-Schnetmann; Peter White; Maurice Brookhart; Journal of the American Chemical Society 126 (2004) 1804–1811; doi:10.1021/ja0385235

data_4112224
_publ_section_title
;
 Iridium Bis(phosphinite)p-XPCP Pincer Complexes: Highly Active Catalysts
 for the Transfer Dehydrogenation of Alkanes
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              1804
_journal_page_last               1811
_journal_paper_doi               10.1021/ja0385235
_journal_volume                  126
_journal_year                    2004
_chemical_formula_moiety         'C23 H41 Cl Ir O3 P2 '
_chemical_formula_sum            'C23 H41 Cl Ir O3 P2'
_chemical_formula_weight         655.19
_chemical_name_systematic        ?
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
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_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            8
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_cell_length_b                   10.49720(20)
_cell_length_c                   14.3434(3)
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_cell_measurement_temperature    173
_cell_measurement_theta_max      28.00
_cell_measurement_theta_min      2.50
_cell_volume                     5242.92(18)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT/NRCVAX DATRD2'
_computing_molecular_graphics    NRCVAX
_computing_publication_material  'NRCVAX TABLES Jan 94 Version'
_computing_structure_refinement  'NRCVAX LSTSQ'
_computing_structure_solution    'NRCVAX SOLVER'
_diffrn_ambient_temperature      173
_diffrn_measurement_device       'Bruker SMART 1K'
_diffrn_measurement_method       'Omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'xray tube'
_diffrn_radiation_type           'Molybdenum K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.041
_diffrn_reflns_limit_h_max       46
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
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_diffrn_reflns_limit_l_min       0
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_diffrn_reflns_theta_min         0.00
_exptl_absorpt_coefficient_mu    5.35
_exptl_absorpt_correction_T_max  0.760
_exptl_absorpt_correction_T_min  0.351
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.660
_exptl_crystal_description       needle
_exptl_crystal_F_000             2611.51
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.44
_refine_diff_density_min         -2.54
_refine_ls_extinction_coef       0.205(46)
_refine_ls_extinction_method     Larson
_refine_ls_goodness_of_fit_obs   1.62
_refine_ls_matrix_type           full
_refine_ls_number_parameters     272
_refine_ls_number_reflns         4682
_refine_ls_R_factor_all          0.058
_refine_ls_R_factor_obs          0.036
_refine_ls_shift/esd_max         0.000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     1/(\s^2^(F)+0.0000F^2^)
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.041
_refine_ls_wR_factor_obs         0.037
_reflns_number_observed          4687
_reflns_number_total             6337
_reflns_observed_criterion       'Inet > 2.5\s(Inet)'
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_cod_data_source_block           c03072
_cod_database_code               4112224