Rational Tuning of Bis-Tridentate Ir(III) Phosphors to Deep-Blue with High Efficiency and Sub-microsecond Lifetime
Tai, Wun-Shan; Gnanasekaran, Premkumar; Chen, Yi-Yang; Hung, Wen-Yi; Zhou, Xiuwen; Chou, Tai-Che; Lee, Gene-Hsiang; Chou, Pi-Tai; You, Caifa; Chi, Yun; ACS Applied Materials & Interfaces  (2021) –; doi:10.1021/acsami.1c00238

data_4518578
_publ_section_title
;
 Rational Tuning of Bis-Tridentate Ir(III) Phosphors to Deep-Blue with
 High Efficiency and Sub-microsecond Lifetime
;
_journal_name_full               'ACS Applied Materials &amp; Interfaces'
_journal_paper_doi               10.1021/acsami.1c00238
_journal_year                    2021
_chemical_formula_sum            'C56 H57 F9 Ir N7 O4'
_chemical_formula_weight         1255.28
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 111.9118(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.3902(5)
_cell_length_b                   20.8304(5)
_cell_length_c                   15.3854(4)
_cell_measurement_reflns_used    19978
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      30.00
_cell_measurement_theta_min      2.38
_cell_volume                     5468.0(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0343
_diffrn_reflns_av_unetI/netI     0.0287
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            29428
_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         29.997
_diffrn_reflns_theta_min         2.385
_exptl_absorpt_coefficient_mu    2.525
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_correction_T_min  0.6643
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.525
_exptl_crystal_description       rod
_exptl_crystal_F_000             2528
_exptl_crystal_size_max          0.252
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.122
_refine_diff_density_max         1.135
_refine_diff_density_min         -0.832
_refine_diff_density_rms         0.104
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     353
_refine_ls_number_reflns         7994
_refine_ls_number_restraints     26
_refine_ls_restrained_S_all      1.177
_refine_ls_R_factor_all          0.0300
_refine_ls_R_factor_gt           0.0259
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0319P)^2^+12.9966P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0666
_refine_ls_wR_factor_ref         0.0698
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7458
_reflns_number_total             7994
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            am1c00238_si_003.cif
_cod_data_source_block           ic19799
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4518578
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.569
_shelx_estimated_absorpt_t_max   0.748
_shelx_res_checksum              21688
_shelx_hkl_checksum              37058