New yellow-emitting iridium(III) complexes containing 2-phenyl-2H-indazole-based ligands for high efficient OLEDs with EQE over 25%
Liu, Zhuo; Yang, Rui-Lian; Yang, Xiao-Han; Cao, Jing-Lan; Fan, Xu-Ru; Wu, Shui-Xing; Niu, Zhi-Gang; Li, Gao-Nan; Inorganica Chimica Acta 509 (2020) 119704–; doi:10.1016/j.ica.2020.119704

data_1564469
_publ_section_title
;
 New yellow-emitting iridium(III) complexes containing
 2-phenyl-2H-indazole-based ligands for high efficient OLEDs with EQE over
 25%
;
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              119704
_journal_paper_doi               10.1016/j.ica.2020.119704
_journal_volume                  509
_journal_year                    2020
_chemical_formula_moiety         'C31 H23 F2 Ir N4 O2, C H2 Cl2'
_chemical_formula_sum            'C32 H25 Cl2 F2 Ir N4 O2'
_chemical_formula_weight         798.66
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   17.6596(6)
_cell_length_b                   15.2619(5)
_cell_length_c                   22.6001(11)
_cell_measurement_reflns_used    6737
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.2060
_cell_measurement_theta_min      2.4940
_cell_volume                     6091.2(4)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.5095
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details
;
  1 omega   10.00   41.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       11.4559  -99.0000  150.0000 31

  2 omega  -22.00   90.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       11.4559   77.0000  -90.0000 112

  3 omega  -34.00   47.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -13.0966   77.0000   30.0000 81

  4 omega  -41.00   40.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       11.4559  -77.0000  150.0000 81

  5 omega  -59.00  -33.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       11.4559  178.0000  -60.0000 26

  6 omega  -33.00   -7.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       11.4559  -38.0000   30.0000 26

  7 omega  -23.00    4.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -13.0966   38.0000 -120.0000 27

  8 omega  -17.00   35.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -13.0966   57.0000  -30.0000 52
;
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0399555000
_diffrn_orient_matrix_UB_12      0.0037814000
_diffrn_orient_matrix_UB_13      0.0020577000
_diffrn_orient_matrix_UB_21      0.0019126000
_diffrn_orient_matrix_UB_22      -0.0096506000
_diffrn_orient_matrix_UB_23      0.0306611000
_diffrn_orient_matrix_UB_31      0.0037373000
_diffrn_orient_matrix_UB_32      0.0452967000
_diffrn_orient_matrix_UB_33      0.0063626000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.2074
_diffrn_reflns_av_unetI/netI     0.1111
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            58137
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         2.307
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    4.608
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.56469
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour
;
;
_exptl_crystal_density_diffrn    1.742
_exptl_crystal_description
;
;
_exptl_crystal_F_000             3120
_refine_diff_density_max         7.620
_refine_diff_density_min         -0.971
_refine_diff_density_rms         0.265
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     390
_refine_ls_number_reflns         6224
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.999
_refine_ls_R_factor_all          0.1486
_refine_ls_R_factor_gt           0.0828
_refine_ls_shift/su_max          0.193
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1477P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2219
_refine_ls_wR_factor_ref         0.2548
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3185
_reflns_number_total             6224
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ICA-2020-509-119704.cif
_cod_data_source_block           yyd-4
_cod_database_code               1564469
_chemical_oxdiff_formula         'C1 N1 F1 Ir1 O1'
_reflns_odcompleteness_completeness 99.85
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C32(H32A,H32B)
2.b Aromatic/amide H refined with riding coordinates:
 C18(H18), C20(H20), C7(H7), C25(H25), C29(H29), C15(H15), C12(H12), C23(H23),
 C22(H22), C2(H2), C10(H10), C16(H16), C17(H17), C9(H9), C3(H3), C4(H4), C5(H5)
2.c Idealised Me refined as rotating group:
 C27(H27A,H27B,H27C), C31(H31A,H31B,H31C)
;
_olex2_date_sample_data_collection 1429858823.73
_olex2_submission_special_instructions 'No special instructions were received'