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_4326669
_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         'C33 H26 I Ir N2 O2, 2(C2 H3 N)'
_chemical_formula_sum            'C37 H32 I Ir N4 O2'
_chemical_formula_weight         883.77
_chemical_name_common            '[(ppy)2Ir(AcacPhI)]'
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                110.81(2)
_cell_angle_beta                 100.08(2)
_cell_angle_gamma                93.96(1)
_cell_formula_units_Z            2
_cell_length_a                   10.124(4)
_cell_length_b                   13.335(5)
_cell_length_c                   13.893(5)
_cell_measurement_reflns_used    6963
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.373
_cell_measurement_theta_min      0.407
_cell_volume                     1708.5(12)
_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    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Nonius kappa-CCD diffractometer'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0380
_diffrn_reflns_av_sigmaI/netI    0.0511
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            39770
_diffrn_reflns_theta_full        26.36
_diffrn_reflns_theta_max         26.36
_diffrn_reflns_theta_min         1.65
_exptl_absorpt_coefficient_mu    4.848
_exptl_absorpt_correction_T_max  0.679
_exptl_absorpt_correction_T_min  0.474
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Scalepack (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.718
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             856
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.762
_refine_diff_density_min         -0.897
_refine_diff_density_rms         0.101
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     410
_refine_ls_number_reflns         6972
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0568
_refine_ls_R_factor_gt           0.0359
_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^)+(0.0336P)^2^+1.1755P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0747
_refine_ls_wR_factor_ref         0.0826
_reflns_number_gt                5475
_reflns_number_total             6972
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic201397v_si_001_2.cif
_cod_data_source_block           complex_2
_cod_original_cell_volume        1708.5(11)
_cod_database_code               4326669