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_7237731
_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 H41 F6 Ir N5 S2'
_chemical_formula_weight         1094.21
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -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                74.7250(10)
_cell_angle_beta                 79.5860(10)
_cell_angle_gamma                77.3990(10)
_cell_formula_units_Z            2
_cell_length_a                   8.2104(6)
_cell_length_b                   14.8349(11)
_cell_length_c                   20.6198(15)
_cell_measurement_reflns_used    4758
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      23.71
_cell_measurement_theta_min      2.23
_cell_volume                     2344.1(3)
_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 0.993
_diffrn_measured_fraction_theta_max 0.993
_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  0.0267
_diffrn_reflns_av_unetI/netI     0.0534
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            13231
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.010
_diffrn_reflns_theta_max         25.010
_diffrn_reflns_theta_min         1.569
_exptl_absorpt_coefficient_mu    3.002
_exptl_crystal_density_diffrn    1.550
_exptl_crystal_F_000             1090
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.220
_refine_diff_density_max         0.815
_refine_diff_density_min         -0.910
_refine_diff_density_rms         0.112
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         8220
_refine_ls_number_restraints     487
_refine_ls_restrained_S_all      1.088
_refine_ls_R_factor_all          0.0572
_refine_ls_R_factor_gt           0.0471
_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^)+(0.0576P)^2^+6.1130P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1154
_refine_ls_wR_factor_ref         0.1229
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7131
_reflns_number_total             8220
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9tc00440h2.cif
_cod_data_source_block           20171202zyxkwlsbenan_0m_a
_cod_database_code               7237731
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.509
_shelx_estimated_absorpt_t_max   0.558
_shelx_res_checksum              14369