Fast synthesis of iridium(iii) complexes with sulfur-containing ancillary ligand for high-performance green OLEDs with EQE exceeding 31%
Lu, Guang-Zhao; Tu, Zhen-Long; Liu, Liang; Zhang, Wen-Wei; Zheng, You-Xuan; Journal of Materials Chemistry C 7 (2019) 7273–; doi:10.1039/C9TC01397K

data_7237810
_publ_section_title
;
 Fast synthesis of iridium(iii) complexes with sulfur-containing ancillary
 ligand for high-performance green OLEDs with EQE exceeding 31%
;
_journal_issue                   24
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              7273
_journal_paper_doi               10.1039/C9TC01397K
_journal_volume                  7
_journal_year                    2019
_chemical_formula_sum            'C33 H26 F12 Ir N3 S2'
_chemical_formula_weight         948.89
_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'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2018-03-26 deposited with the CCDC.	2019-05-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
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_cell_length_b                   18.947(4)
_cell_length_c                   16.970(4)
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_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.31
_cell_measurement_theta_min      2.32
_cell_volume                     3658.4(15)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
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_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      293(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  0.0484
_diffrn_reflns_av_unetI/netI     0.0531
_diffrn_reflns_Laue_measured_fraction_full 1.000
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_diffrn_reflns_limit_h_max       13
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_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -21
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_diffrn_reflns_number            19913
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.010
_diffrn_reflns_theta_max         25.010
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_exptl_absorpt_coefficient_mu    3.852
_exptl_absorpt_correction_T_max  0.7248
_exptl_absorpt_correction_T_min  0.5842
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_density_diffrn    1.723
_exptl_crystal_F_000             1848
_exptl_crystal_size_max          0.270
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_refine_diff_density_max         1.541
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_refine_diff_density_rms         0.118
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.093
_refine_ls_R_factor_all          0.0555
_refine_ls_R_factor_gt           0.0359
_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^)+(0.0451P)^2^+3.1457P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0862
_refine_ls_wR_factor_ref         0.0996
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5089
_reflns_number_total             6451
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9tc01397k2.cif
_cod_data_source_block           qq
_cod_original_cell_volume        3658.6(14)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7237810
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.423
_shelx_estimated_absorpt_t_max   0.528
_shelx_res_checksum              62497