Homoleptic Ir(III) Phosphors with 2-Phenyl-1,2,4-triazol-3-ylidene Chelates for Efficient Blue Organic Light-Emitting Diodes.
You, Caifa; Wang, Xue-Qi; Zhou, Xiuwen; Yuan, Yi; Liao, Liang-Sheng; Liao, Yu-Chan; Chou, Pi-Tai; Chi, Yun; ACS applied materials & interfaces 13 (2021) 59023–59034; doi:10.1021/acsami.1c17308

data_4519212
_publ_section_title
;
 Homoleptic Ir(III) Phosphors with 2-Phenyl-1,2,4-triazol-3-ylidene
 Chelates for Efficient Blue Organic Light-Emitting Diodes.
;
_journal_issue                   49
_journal_name_full               'ACS applied materials &amp; interfaces'
_journal_page_first              59023
_journal_page_last               59034
_journal_paper_doi               10.1021/acsami.1c17308
_journal_volume                  13
_journal_year                    2021
_chemical_formula_sum            'C30 H21 F9 Ir N9'
_chemical_formula_weight         870.76
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_cell_angle_alpha                90
_cell_angle_beta                 95.3280(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.4899(4)
_cell_length_b                   17.3458(6)
_cell_length_c                   14.1587(5)
_cell_measurement_reflns_used    9876
_cell_measurement_temperature    218(2)
_cell_measurement_theta_max      26.37
_cell_measurement_theta_min      2.57
_cell_volume                     3054.19(18)
_computing_cell_refinement       'Bruker Saint'
_computing_data_collection       'Bruker Apex3'
_computing_data_reduction        'Bruker Saint'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      218(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker D8 Venture Photon II'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0448
_diffrn_reflns_av_unetI/netI     0.0368
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            27600
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.387
_diffrn_reflns_theta_min         2.282
_diffrn_source                   'micro focus'
_exptl_absorpt_coefficient_mu    4.466
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.5483
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.894
_exptl_crystal_description       block
_exptl_crystal_F_000             1688
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.353
_refine_diff_density_min         -0.541
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     445
_refine_ls_number_reflns         6239
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0380
_refine_ls_R_factor_gt           0.0254
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0124P)^2^+1.8647P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0443
_refine_ls_wR_factor_ref         0.0484
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5164
_reflns_number_total             6239
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            am1c17308_si_003.cif
_cod_data_source_block           1_b
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4519212
_shelx_shelxl_version_number     2016/6
_shelx_res_checksum              91272
_shelx_hkl_checksum              54781