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_7237576
_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            'C44 H24 F12 Ir N7 O'
_chemical_formula_weight         1086.90
_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_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                90
_cell_angle_beta                 112.167(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.884(3)
_cell_length_b                   24.698(5)
_cell_length_c                   12.797(2)
_cell_measurement_reflns_used    5107
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.05
_cell_measurement_theta_min      2.29
_cell_volume                     4063.8(14)
_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 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.1800
_diffrn_reflns_av_unetI/netI     0.0972
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            29845
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.010
_diffrn_reflns_theta_max         25.010
_diffrn_reflns_theta_min         1.584
_exptl_absorpt_coefficient_mu    3.387
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.4166
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_density_diffrn    1.776
_exptl_crystal_F_000             2120
_exptl_crystal_size_max          0.270
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.190
_refine_diff_density_max         3.004
_refine_diff_density_min         -4.235
_refine_diff_density_rms         0.290
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.979
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     595
_refine_ls_number_reflns         7175
_refine_ls_number_restraints     96
_refine_ls_restrained_S_all      0.997
_refine_ls_R_factor_all          0.0591
_refine_ls_R_factor_gt           0.0502
_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^)+(0.0910P)^2^+6.3985P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1213
_refine_ls_wR_factor_ref         0.1383
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6398
_reflns_number_total             7175
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8tc06010j2.cif
_cod_data_source_block           2_a
_cod_original_cell_volume        4063.9(13)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7237576
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.462
_shelx_estimated_absorpt_t_max   0.565
_shelx_res_checksum              98130