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_4336597
_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         'C30 H54 Cl Ir N4'
_chemical_formula_sum            'C30 H54 Cl Ir N4'
_chemical_formula_weight         698.46
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_symmetry_cell_setting           monoclinic
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_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_cell_angle_beta                 94.994(4)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            12
_cell_length_a                   28.701(5)
_cell_length_b                   27.810(5)
_cell_length_c                   13.601(3)
_cell_measurement_reflns_used    25547
_cell_measurement_temperature    93
_cell_measurement_theta_max      25.35
_cell_measurement_theta_min      1.60
_cell_volume                     10815(4)
_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'
_computing_molecular_graphics    'CrystalStructure 4.0'
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_computing_structure_solution    'DIRDIF99-PATTY (Gould, et al., 1999)'
_diffrn_ambient_temperature      93
_diffrn_detector_area_resol_mean 14.629
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device_type  'Rigaku Mercury70'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.1032
_diffrn_reflns_limit_h_max       34
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_diffrn_reflns_theta_full        25.34
_diffrn_reflns_theta_max         25.34
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.809
_exptl_absorpt_correction_T_max  0.892
_exptl_absorpt_correction_T_min  0.584
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.287
_exptl_crystal_description       prism
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_exptl_crystal_size_max          0.120
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_refine_diff_density_min         -2.980
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_refine_ls_shift/su_max          0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0276P)^2^+379.4710P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.2364
_reflns_number_gt                13272
_reflns_number_total             19206
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ic4018773_si_002_2.cif
_cod_data_source_block           8B
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