Ancillary ligand-assisted robust deep-red emission in iridium(iii) complexes for solution-processable phosphorescent OLEDs
Kim, Hae Un; Jang, Ho Jin; Choi, Wanuk; Kim, Minjun; Park, Sungjin; Park, Taiho; Lee, Jun Yeob; K. S., Bejoymohandas; Journal of Materials Chemistry C 7 (2019) 4143–; doi:10.1039/C9TC00805E

data_7237768
_publ_section_title
;
 Ancillary ligand-assisted robust deep-red emission in iridium(iii)
 complexes for solution-processable phosphorescent OLEDs
;
_journal_issue                   14
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              4143
_journal_paper_doi               10.1039/C9TC00805E
_journal_volume                  7
_journal_year                    2019
_chemical_formula_moiety         'C42 H28 Ir N3 O2 S2'
_chemical_formula_sum            'C42 H28 Ir N3 O2 S2'
_chemical_formula_weight         862.99
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2018-10-18 deposited with the CCDC.	2019-03-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.36(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   25.600(5)
_cell_length_b                   15.183(3)
_cell_length_c                   17.504(4)
_cell_measurement_reflns_used    167166
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.014
_cell_measurement_theta_min      1.549
_cell_volume                     6802(2)
_computing_cell_refinement       'HKL3000sm (Otwinowski & Minor, 1997)'
_computing_data_collection       'PAL BL2D-SMDC Program'
_computing_data_reduction        'HKL3000sm (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    Mercury
_computing_publication_material  WinGX
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.889
_diffrn_measured_fraction_theta_max 0.901
_diffrn_measurement_device_type  'MX225-HS CCD area detector'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.620
_diffrn_reflns_av_R_equivalents  0.0414
_diffrn_reflns_av_unetI/netI     0.0882
_diffrn_reflns_Laue_measured_fraction_full 0.889
_diffrn_reflns_Laue_measured_fraction_max 0.901
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            43010
_diffrn_reflns_point_group_measured_fraction_full 0.889
_diffrn_reflns_point_group_measured_fraction_max 0.901
_diffrn_reflns_theta_full        21.839
_diffrn_reflns_theta_max         28.014
_diffrn_reflns_theta_min         1.549
_diffrn_source                   synchrotron
_exptl_absorpt_coefficient_mu    4.092
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.677
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.686
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3408
_exptl_crystal_size_max          0.070
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.020
_refine_diff_density_max         2.219
_refine_diff_density_min         -4.023
_refine_diff_density_rms         0.191
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     901
_refine_ls_number_reflns         22296
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.1220
_refine_ls_R_factor_gt           0.0657
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0799P)^2^+42.8324P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1939
_refine_ls_wR_factor_ref         0.2096
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12151
_reflns_number_total             22296
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9tc00805e2.cif
_cod_data_source_block           shelxl
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7237768
_shelx_estimated_absorpt_t_min   0.763
_shelx_estimated_absorpt_t_max   0.923
_shelxl_version_number           2014-3
_shelx_res_checksum              91239