Functionalized phenylimidazole-based facial-homoleptic iridium(iii) complexes and their excellent performance in blue phosphorescent organic light-emitting diodes
Kwon, Youngjae; Han, Si Hyun; Yu, Seokhyeon; Lee, Jun Yeob; Lee, Kang Mun; Journal of Materials Chemistry C 6 (2018) 4565–; doi:10.1039/C8TC00568K

data_7237291
_publ_section_title
;
 Functionalized phenylimidazole-based facial-homoleptic iridium(iii)
 complexes and their excellent performance in blue phosphorescent organic
 light-emitting diodes
;
_journal_issue                   16
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              4565
_journal_paper_doi               10.1039/C8TC00568K
_journal_volume                  6
_journal_year                    2018
_chemical_formula_moiety         C66H66IrN9
_chemical_formula_sum            'C66 H66 Ir N9'
_chemical_formula_weight         1177.47
_chemical_name_common            CNIr
_chemical_name_systematic        CNIr
_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
_audit_block_doi                 10.5517/ccdc.csd.cc1q0mcq
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2017-10-12 deposited with the CCDC.
2018-04-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 102.60(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.985(3)
_cell_length_b                   26.651(5)
_cell_length_c                   17.246(3)
_cell_measurement_reflns_used    247154
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.356
_cell_measurement_theta_min      2.068
_cell_volume                     6722(2)
_computing_cell_refinement       'Bruker D8 QUEST'
_computing_data_collection       'Bruker D8 QUEST'
_computing_data_reduction        'Bruker D8 QUEST'
_computing_molecular_graphics    'SHELXL-2014 (Sheldrick, 2014)'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1033
_diffrn_reflns_av_unetI/netI     0.0380
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            247154
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.356
_diffrn_reflns_theta_min         2.068
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    2.028
_exptl_absorpt_correction_T_max  0.810
_exptl_absorpt_correction_T_min  0.715
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.164
_exptl_crystal_description       cubic
_exptl_crystal_F_000             2408
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.674
_refine_diff_density_min         -1.341
_refine_diff_density_rms         0.129
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     697
_refine_ls_number_reflns         16757
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0751
_refine_ls_R_factor_gt           0.0463
_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^)+(0.1300P)^2^+0.0041P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1544
_refine_ls_wR_factor_ref         0.1796
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12326
_reflns_number_total             16757
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8tc00568k2.cif
_cod_data_source_block           CNIr
_cod_original_cell_volume        6721(2)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7237291
_shelx_estimated_absorpt_t_min   0.700
_shelx_estimated_absorpt_t_max   0.817
_shelxl_version_number           2013-4
_shelx_res_checksum              39677
_shelx_hkl_checksum              45466