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_7237811
_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            'C31 H24 F12 Ir N5 S2'
_chemical_formula_weight         950.87
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 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_angle_gamma                90
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_cell_length_b                   11.7754(14)
_cell_length_c                   17.580(2)
_cell_measurement_reflns_used    3116
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      23.89
_cell_measurement_theta_min      2.27
_cell_volume                     3568.8(7)
_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      153(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_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  0.0579
_diffrn_reflns_av_unetI/netI     0.0677
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       22
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_diffrn_reflns_number            11771
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.517
_diffrn_reflns_theta_min         2.094
_exptl_absorpt_coefficient_mu    3.951
_exptl_absorpt_correction_T_max  0.7186
_exptl_absorpt_correction_T_min  0.5264
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_density_diffrn    1.770
_exptl_crystal_F_000             1848
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.130
_refine_diff_density_max         2.477
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_refine_diff_density_rms         0.158
_refine_ls_extinction_method     none
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_refine_ls_matrix_type           full
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_refine_ls_number_reflns         4094
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_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0600
_refine_ls_R_factor_gt           0.0451
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0526P)^2^+12.1567P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1015
_refine_ls_wR_factor_ref         0.1099
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3427
_reflns_number_total             4094
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9tc01397k2.cif
_cod_data_source_block           20170924zyx_TN4Tlgz_0m_a
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7237811
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.477
_shelx_estimated_absorpt_t_max   0.628
_shelx_res_checksum              72424