Efficient phosphorescent red iridium(iii) complexes containing a four-membered Ir‒S‒C‒S ring backbone and large hindered spacers for high-performance OLEDs
Lu, Guang-Zhao; Li, Xiaokang; Liu, Liang; Zhou, Liang; Zheng, You-Xuan; Zhang, Wen-Wei; Zuo, Jing-Lin; Zhang, Hongjie; Journal of Materials Chemistry C 7 (2019) 3862–; doi:10.1039/C9TC00440H

data_7237730
_publ_section_title
;
 Efficient phosphorescent red iridium(iii) complexes containing a
 four-membered Ir--S--C--S ring backbone and large hindered spacers for
 high-performance OLEDs
;
_journal_issue                   13
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              3862
_journal_paper_doi               10.1039/C9TC00440H
_journal_volume                  7
_journal_year                    2019
_chemical_formula_sum            'C51 H40 F6 Ir N5 S2'
_chemical_formula_weight         1093.20
_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.	2019-02-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.993(2)
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   45.967(7)
_cell_length_b                   18.658(3)
_cell_length_c                   21.437(3)
_cell_measurement_reflns_used    9960
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      24.11
_cell_measurement_theta_min      2.18
_cell_volume                     18374(5)
_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 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.997
_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  0.0804
_diffrn_reflns_av_unetI/netI     0.0686
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       54
_diffrn_reflns_limit_h_min       -54
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            66875
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.010
_diffrn_reflns_theta_max         25.010
_diffrn_reflns_theta_min         0.886
_exptl_absorpt_coefficient_mu    3.064
_exptl_absorpt_correction_T_max  0.7731
_exptl_absorpt_correction_T_min  0.4612
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_density_diffrn    1.581
_exptl_crystal_F_000             8704
_exptl_crystal_size_max          0.270
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.190
_refine_diff_density_max         2.225
_refine_diff_density_min         -1.302
_refine_diff_density_rms         0.184
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1208
_refine_ls_number_reflns         16161
_refine_ls_number_restraints     54
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0878
_refine_ls_R_factor_gt           0.0454
_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^)+(0.0734P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1105
_refine_ls_wR_factor_ref         0.1388
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10759
_reflns_number_total             16161
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9tc00440h2.cif
_cod_data_source_block           qq_a
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7237730
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.492
_shelx_estimated_absorpt_t_max   0.594
_shelx_res_checksum              32484