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_1550586
_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            'C37 H30 F6 Ir N5 S2'
_chemical_formula_weight         914.98
_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   mixed
_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                 92.347(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   13.9038(13)
_cell_length_b                   34.924(3)
_cell_length_c                   15.0724(15)
_cell_measurement_reflns_used    3457
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.21
_cell_measurement_theta_min      2.43
_cell_volume                     7312.7(12)
_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-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_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  0.0563
_diffrn_reflns_av_unetI/netI     0.0639
_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       -14
_diffrn_reflns_limit_k_max       41
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            41033
_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         1.473
_exptl_absorpt_coefficient_mu    3.831
_exptl_crystal_density_diffrn    1.662
_exptl_crystal_F_000             3600
_exptl_crystal_size_max          0.270
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.220
_refine_diff_density_max         1.035
_refine_diff_density_min         -0.836
_refine_diff_density_rms         0.114
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1033
_refine_ls_number_reflns         12875
_refine_ls_number_restraints     613
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0689
_refine_ls_R_factor_gt           0.0440
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0434P)^2^+16.3778P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0995
_refine_ls_wR_factor_ref         0.1127
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9466
_reflns_number_total             12875
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8sc05605f2.cif
_cod_data_source_block           qq_CCDC1
_cod_database_code               1550586
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.424
_shelx_estimated_absorpt_t_max   0.486
_shelx_res_checksum              70105