Two green iridium(iii) complexes containing the electron-transporting group of 4-phenyl-4H-1,2,4-triazole for highly efficient OLEDs
Lu, Guang-Zhao; Liu, Liang; Tu, Zhen-Long; Zhou, Yong-Hui; Zheng, You-Xuan; Journal of Materials Chemistry C 7 (2019) 2022–; doi:10.1039/C8TC06010J

data_7237575
_publ_section_title
;
 Two green iridium(iii) complexes containing the electron-transporting
 group of 4-phenyl-4H-1,2,4-triazole for highly efficient OLEDs
;
_journal_issue                   7
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              2022
_journal_paper_doi               10.1039/C8TC06010J
_journal_volume                  7
_journal_year                    2019
_chemical_formula_sum            'C88 H48 F24 Ir2 N14 O2'
_chemical_formula_weight         2173.80
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-03-26 deposited with the CCDC.
2019-01-28 downloaded from the CCDC.
;
_cell_angle_alpha                97.891(3)
_cell_angle_beta                 90.762(3)
_cell_angle_gamma                115.608(3)
_cell_formula_units_Z            2
_cell_length_a                   15.012(2)
_cell_length_b                   16.240(2)
_cell_length_c                   20.022(3)
_cell_measurement_reflns_used    5734
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.33
_cell_measurement_theta_min      2.34
_cell_volume                     4345.7(10)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0447
_diffrn_reflns_av_unetI/netI     0.0859
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            24550
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.009
_diffrn_reflns_theta_max         25.009
_diffrn_reflns_theta_min         1.408
_exptl_absorpt_coefficient_mu    3.167
_exptl_crystal_density_diffrn    1.661
_exptl_crystal_F_000             2120
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.220
_refine_diff_density_max         1.832
_refine_diff_density_min         -2.537
_refine_diff_density_rms         0.152
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_restrained_S_all      1.086
_refine_ls_R_factor_all          0.0964
_refine_ls_R_factor_gt           0.0615
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1072P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1585
_refine_ls_wR_factor_ref         0.1851
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10179
_reflns_number_total             15223
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8tc06010j2.cif
_cod_data_source_block           ww
_cod_original_cell_volume        4345.7(11)
_cod_database_code               7237575
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.493
_shelx_estimated_absorpt_t_max   0.543
_shelx_res_checksum              75971