Synthesis and Reactivity of New Bis(N-heterocyclic carbene) Iridium(I) Complexes
David J. Nelson; Byron J. Truscott; Alexandra M. Z. Slawin; Steven P. Nolan; Inorganic Chemistry 52 (2013) 12674–12681; doi:10.1021/ic4018773

data_4336600
_publ_section_title
;
 Synthesis and Reactivity of New Bis(N-heterocyclic carbene) Iridium(I)
 Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              12674
_journal_page_last               12681
_journal_paper_doi               10.1021/ic4018773
_journal_volume                  52
_journal_year                    2013
_chemical_formula_moiety         'C62 H110 Cl Ir N4'
_chemical_formula_sum            'C62 H110 Cl Ir N4'
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_symmetry_space_group_name_Hall  '-P 1'
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_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_cell_angle_beta                 101.758(8)
_cell_angle_gamma                96.621(7)
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_cell_length_a                   10.586(2)
_cell_length_b                   14.087(3)
_cell_length_c                   21.972(5)
_cell_measurement_reflns_used    12400
_cell_measurement_temperature    93
_cell_measurement_theta_max      25.36
_cell_measurement_theta_min      3.09
_cell_volume                     3119.6(11)
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 rc13'
_computing_data_collection
'CrystalClear-SM Expert 2.0 rc13 (Rigaku, 2009)'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 rc13'
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_computing_structure_solution    'DIRDIF99-PATTY (Gould, et al., 1999)'
_diffrn_ambient_temperature      93
_diffrn_detector_area_resol_mean 7.353
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device_type  'Rigaku Mercury70'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
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_exptl_absorpt_coefficient_mu    2.227
_exptl_absorpt_correction_T_max  0.935
_exptl_absorpt_correction_T_min  0.309
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            yellow
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_exptl_crystal_description       prism
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_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0893P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1729
_reflns_number_gt                8811
_reflns_number_total             11009
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ic4018773_si_002_5.cif
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