Highly efficient green and red electroluminescence with an extremely low efficiency roll-off based on iridium(iii) complexes containing a bis(diphenylphorothioyl)amide ancillary ligand
Ma, Xiao-Feng; Xia, Jing-Cheng; Yan, Zhi-Ping; Luo, Xu-Feng; Wu, Zheng-Guang; Zheng, You-Xuan; Zhang, Wen-Wei; Journal of Materials Chemistry C 7 (2019) 2570–; doi:10.1039/C8TC06346J

data_7237611
_publ_section_title
;
 Highly efficient green and red electroluminescence with an extremely low
 efficiency roll-off based on iridium(iii) complexes containing a
 bis(diphenylphorothioyl)amide ancillary ligand
;
_journal_issue                   9
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              2570
_journal_paper_doi               10.1039/C8TC06346J
_journal_volume                  7
_journal_year                    2019
_chemical_formula_sum            'C46 H32 F6 Ir N5 P2 S2'
_chemical_formula_weight         1087.02
_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-2018/3
_audit_update_record
;
2019-01-16 deposited with the CCDC.
2019-01-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 101.5870(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.5684(6)
_cell_length_b                   16.2297(9)
_cell_length_c                   23.9520(14)
_cell_measurement_reflns_used    7501
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.81
_cell_measurement_theta_min      2.23
_cell_volume                     4405.4(4)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0365
_diffrn_reflns_av_unetI/netI     0.0384
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            24504
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.009
_diffrn_reflns_theta_max         25.009
_diffrn_reflns_theta_min         1.526
_exptl_absorpt_coefficient_mu    3.263
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5424
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_density_diffrn    1.639
_exptl_crystal_description       block
_exptl_crystal_F_000             2144
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.150
_refine_diff_density_max         0.636
_refine_diff_density_min         -0.471
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     615
_refine_ls_number_reflns         7767
_refine_ls_number_restraints     180
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0379
_refine_ls_R_factor_gt           0.0278
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0344P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0622
_refine_ls_wR_factor_ref         0.0666
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6498
_reflns_number_total             7767
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8tc06346j2.cif
_cod_data_source_block           20170719zyx_tfpmd_0m_a
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7237611
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.534
_shelx_estimated_absorpt_t_max   0.640
_shelx_res_checksum              35037
_shelx_hkl_checksum              2667