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_7237769
_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         'C44 H33 Cl2 Ir N3 O2 S2'
_chemical_formula_sum            'C44 H33 Cl2 Ir N3 O2 S2'
_chemical_formula_weight         962.95
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-I 2ya'
_space_group_name_H-M_alt        'I 1 2/a 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                 109.86(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   19.425(4)
_cell_length_b                   17.305(3)
_cell_length_c                   22.923(10)
_cell_measurement_reflns_used    67143
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.476
_cell_measurement_theta_min      1.316
_cell_volume                     7247(4)
_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 0.970
_diffrn_measured_fraction_theta_max 0.949
_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  0.0346
_diffrn_reflns_av_unetI/netI     0.0549
_diffrn_reflns_Laue_measured_fraction_full 0.970
_diffrn_reflns_Laue_measured_fraction_max 0.949
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            26838
_diffrn_reflns_point_group_measured_fraction_full 0.970
_diffrn_reflns_point_group_measured_fraction_max 0.949
_diffrn_reflns_theta_full        21.839
_diffrn_reflns_theta_max         29.476
_diffrn_reflns_theta_min         1.316
_diffrn_source                   synchrotron
_exptl_absorpt_coefficient_mu    2.791
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.549
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.765
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3816
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.050
_refine_diff_density_max         2.889
_refine_diff_density_min         -5.015
_refine_diff_density_rms         0.239
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     573
_refine_ls_number_reflns         14396
_refine_ls_number_restraints     183
_refine_ls_restrained_S_all      1.110
_refine_ls_R_factor_all          0.0481
_refine_ls_R_factor_gt           0.0424
_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^)+(0.0704P)^2^+15.2323P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1190
_refine_ls_wR_factor_ref         0.1221
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12468
_reflns_number_total             14396
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9tc00805e2.cif
_cod_data_source_block           shelxl_CCDC1
_cod_original_sg_symbol_H-M      'I 2/a'
_cod_database_code               7237769
_shelx_estimated_absorpt_t_min   0.731
_shelx_estimated_absorpt_t_max   0.873
_shelxl_version_number           2014-3
_shelx_res_checksum              20407