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_7237612
_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            'C54 H36 F6 Ir N5 P2 S2'
_chemical_formula_weight         1187.14
_space_group_crystal_system      orthorhombic
_space_group_IT_number           60
_space_group_name_Hall           '-P 2n 2ab'
_space_group_name_H-M_alt        'P b c n'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2018-11-09 deposited with the CCDC.
2019-01-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   20.775(3)
_cell_length_b                   22.658(4)
_cell_length_c                   10.1503(16)
_cell_measurement_reflns_used    9875
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.50
_cell_measurement_theta_min      2.41
_cell_volume                     4777.9(13)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0455
_diffrn_reflns_av_unetI/netI     0.0258
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            33901
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.004
_diffrn_reflns_theta_max         25.004
_diffrn_reflns_theta_min         1.798
_exptl_absorpt_coefficient_mu    3.017
_exptl_crystal_density_diffrn    1.650
_exptl_crystal_description       block
_exptl_crystal_F_000             2352
_exptl_crystal_size_max          0.190
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.140
_refine_diff_density_max         1.089
_refine_diff_density_min         -1.017
_refine_diff_density_rms         0.114
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.162
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     345
_refine_ls_number_reflns         4215
_refine_ls_number_restraints     102
_refine_ls_restrained_S_all      1.201
_refine_ls_R_factor_all          0.0495
_refine_ls_R_factor_gt           0.0461
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0209P)^2^+44.1190P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1035
_refine_ls_wR_factor_ref         0.1051
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3960
_reflns_number_total             4215
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8tc06346j2.cif
_cod_data_source_block           12_a
_cod_database_code               7237612
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.598
_shelx_estimated_absorpt_t_max   0.677
_shelx_res_checksum              46346
_shelx_hkl_checksum              17745