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_4336598
_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
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      61
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_formula_units_Z            16
_cell_length_a                   15.8310(18)
_cell_length_b                   23.242(3)
_cell_length_c                   35.736(4)
_cell_measurement_reflns_used    24296
_cell_measurement_temperature    93
_cell_measurement_theta_max      25.33
_cell_measurement_theta_min      3.09
_cell_volume                     13149(3)
_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'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_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 0.994
_diffrn_measured_fraction_theta_max 0.989
_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  0.1894
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -19
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_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            56948
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.326
_diffrn_reflns_theta_min         3.142
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.177
_exptl_absorpt_correction_T_max  0.959
_exptl_absorpt_correction_T_min  0.322
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.411
_exptl_crystal_description       needle
_exptl_crystal_F_000             5696.00
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.010
_exptl_crystal_size_min          0.010
_refine_diff_density_max         1.920
_refine_diff_density_min         -1.990
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.108
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     649
_refine_ls_number_reflns         11866
_refine_ls_number_restraints     24
_refine_ls_R_factor_gt           0.0862
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0648P)^2^+154.6820P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.2087
_reflns_number_gt                7092
_reflns_number_total             11866
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
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_cod_data_source_block           8C
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