Rapid room temperature synthesis of red iridium(III) complexes containing four-membered Ir-S-C-S chelating ring for highly efficient OLEDs with EQE over 30%
Lu, Guang-Zhao; Su, ning; Yang, Huiqing; Zhu, Qi; Zhang, Wen-Wei; Zheng, Youxuan; Zhou, Liang; Zuo, Jing-Lin; Chen, Zhao-Xu; Zhang, Hongjie; Chemical Science  (2019) –; doi:10.1039/C8SC05605F

data_1550585
_publ_section_title
;
 Rapid room temperature synthesis of red iridium(III) complexes containing
 four-membered Ir-S-C-S chelating ring for highly efficient OLEDs with EQE
 over 30%
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/C8SC05605F
_journal_year                    2019
_chemical_formula_sum            'C43 H24 F6 Ir N5 S2'
_chemical_formula_weight         980.99
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2018-03-26 deposited with the CCDC.
2019-02-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.3680(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.4135(5)
_cell_length_b                   22.5714(13)
_cell_length_c                   19.5667(12)
_cell_measurement_reflns_used    5621
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.32
_cell_measurement_theta_min      2.34
_cell_volume                     3699.5(4)
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0625
_diffrn_reflns_av_unetI/netI     0.0611
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            20702
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.004
_diffrn_reflns_theta_max         25.004
_diffrn_reflns_theta_min         1.381
_exptl_absorpt_coefficient_mu    3.793
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5871
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_density_diffrn    1.761
_exptl_crystal_F_000             1920
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.190
_refine_diff_density_max         0.652
_refine_diff_density_min         -0.591
_refine_diff_density_rms         0.121
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     514
_refine_ls_number_reflns         6512
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.096
_refine_ls_R_factor_all          0.0718
_refine_ls_R_factor_gt           0.0386
_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^)+(0.0371P)^2^+3.3395P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0805
_refine_ls_wR_factor_ref         0.0993
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4507
_reflns_number_total             6512
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8sc05605f2.cif
_cod_data_source_block           qq
_cod_database_code               1550585
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.439
_shelx_estimated_absorpt_t_max   0.533
_shelx_res_checksum              90983