Excited-State Properties of Heteroleptic Iridium(III) Complexes Bearing Aromatic Hydrocarbons with Extended Cores
Fabian Spaenig; Jean-Hubert Olivier; Valentina Prusakova; Pascal Retailleau; Raymond Ziessel; Felix N. Castellano; Inorganic Chemistry 50 (2011) 10859–10871; doi:10.1021/ic201397v

data_4326668
_publ_section_title
;
 Excited-State Properties of Heteroleptic Iridium(III) Complexes Bearing
 Aromatic Hydrocarbons with Extended Cores
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              10859
_journal_page_last               10871
_journal_paper_doi               10.1021/ic201397v
_journal_volume                  50
_journal_year                    2011
_chemical_formula_moiety         'C51 H35 Ir N2 O2, 2(C4 H10 O)'
_chemical_formula_sum            'C59 H55 Ir N2 O4'
_chemical_formula_weight         1048.25
_chemical_name_common            '[(ppy)2Ir(AcacPh-Pyr)]'
_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   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                105.31(5)
_cell_angle_beta                 90.39(4)
_cell_angle_gamma                91.63(4)
_cell_formula_units_Z            2
_cell_length_a                   9.516(4)
_cell_length_b                   11.742(6)
_cell_length_c                   20.778(12)
_cell_measurement_reflns_used    3923
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.373
_cell_measurement_theta_min      0.998
_cell_volume                     2238(2)
_computing_cell_refinement
'DENZO (Otwinowski & Minor, 1997); COLLECT (Nonius B.V., 1999)'
_computing_data_collection
'DENZO (Otwinowski & Minor, 1997); COLLECT (Nonius B.V., 1999)'
_computing_data_reduction        'SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement
'SHELXL97 (Sheldrick, 2008); CRYSTALBUILDER (Welter, 2006)'
_computing_structure_solution    'DIRDIF-99 (Beurskens et al, 1999)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.866
_diffrn_measured_fraction_theta_max 0.866
_diffrn_measurement_device_type  'Nonius kappa-CCD diffractometer'
_diffrn_measurement_method       'phi scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0326
_diffrn_reflns_av_sigmaI/netI    0.0691
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            11918
_diffrn_reflns_theta_full        26.41
_diffrn_reflns_theta_max         26.41
_diffrn_reflns_theta_min         2.14
_exptl_absorpt_coefficient_mu    3.037
_exptl_absorpt_correction_T_max  0.54
_exptl_absorpt_correction_T_min  0.43
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Scalepack (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.555
_exptl_crystal_description       block
_exptl_crystal_F_000             1064
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.901
_refine_diff_density_min         -1.474
_refine_diff_density_rms         0.122
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     507
_refine_ls_number_reflns         7964
_refine_ls_number_restraints     160
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0663
_refine_ls_R_factor_gt           0.0482
_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^)+(0.0646P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1111
_refine_ls_wR_factor_ref         0.1181
_reflns_number_gt                6281
_reflns_number_total             7964
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic201397v_si_001_1.cif
_cod_data_source_block           complex_4
_cod_database_code               4326668