Highly Efficient Deep-Red Organic Light-Emitting Devices Based on Asymmetric Iridium(III) Complexes with the Thianthrene 5,5,10,10-Tetraoxide Moiety.
Sun, Yuanhui; Yang, Xiaolong; Feng, Zhao; Liu, Boao; Zhong, Daokun; Zhang, Junjie; Zhou, Guijiang; Wu, Zhaoxin; ACS applied materials & interfaces 11 (2019) 26152–26164; doi:10.1021/acsami.9b06749

data_4514443
_publ_section_title
;
 Highly Efficient Deep-Red Organic Light-Emitting Devices Based on
 Asymmetric Iridium(III) Complexes with the Thianthrene
 5,5,10,10-Tetraoxide Moiety.
;
_journal_issue                   29
_journal_name_full               'ACS applied materials &amp; interfaces'
_journal_page_first              26152
_journal_page_last               26164
_journal_paper_doi               10.1021/acsami.9b06749
_journal_volume                  11
_journal_year                    2019
_chemical_formula_moiety         'C53 H46 B Ir N2 O6 S3, 1.79(C H Cl3)'
_chemical_formula_sum            'C54.78 H47.78 B Cl5.36 Ir N2 O6 S3'
_chemical_formula_weight         1319.35
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2019-06-28
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
????
;
_cell_angle_alpha                71.128(9)
_cell_angle_beta                 69.144(8)
_cell_angle_gamma                70.733(8)
_cell_formula_units_Z            2
_cell_length_a                   13.6261(19)
_cell_length_b                   15.4733(18)
_cell_length_c                   16.250(2)
_cell_measurement_reflns_used    9604
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.4832
_cell_measurement_theta_min      1.3792
_cell_volume                     2938.8(7)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2007)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      173.15
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'MM007-HF CCD(Saturn 724+)'
_diffrn_measurement_method       '\w scans at fixed \c = 45\%'
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0515
_diffrn_reflns_av_unetI/netI     0.0521
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            42628
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.513
_diffrn_reflns_theta_min         1.742
_diffrn_source                   'Rotating Anode'
_exptl_absorpt_coefficient_mu    2.670
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.85547
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrystalClear (Rigaku Inc., 2007)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.491
_exptl_crystal_description       plate
_exptl_crystal_F_000             1319
_exptl_crystal_size_max          0.215
_exptl_crystal_size_mid          0.137
_exptl_crystal_size_min          0.032
_refine_diff_density_max         1.172
_refine_diff_density_min         -1.197
_refine_diff_density_rms         0.130
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     713
_refine_ls_number_reflns         13403
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.103
_refine_ls_R_factor_all          0.0573
_refine_ls_R_factor_gt           0.0538
_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^)+(0.0529P)^2^+8.6593P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1245
_refine_ls_wR_factor_ref         0.1272
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12703
_reflns_number_total             13403
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            am9b06749_si_002.cif
_cod_data_source_block           mx6210
_cod_original_cell_volume        2938.7(7)
_cod_database_code               4514443
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.919
_shelx_estimated_absorpt_t_min   0.598
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 Cl6-C55 = C55-Cl5
 1.76 with sigma of 0.01
 Cl4-C55 = Cl5-C55 = Cl6-C55
 1.76 with sigma of 0.01
 H34-H38
 2.1 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(C55) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Others
 Sof(Cl4)=Sof(Cl5)=Sof(Cl6)=Sof(C55)=Sof(H55)=FVAR(1)
 Sof(Cl7)=Sof(Cl8)=Sof(Cl9)=Sof(C56)=Sof(H56)=FVAR(2)
5.a Ternary CH refined with riding coordinates:
 C55(H55), C54(H54), C56(H56)
5.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C5(H5), C7(H7), C8(H8), C12(H12), C14(H14), C21(H21),
 C23(H23), C28(H28), C29(H29), C31(H31), C32(H32), C33(H33), C34(H34), C38(H38),
  C41(H41), C44(H44), C45(H45), C46(H46), C47(H47), C50(H50)
5.c Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C18(H18A,H18B,H18C), C25(H25A,H25B,
 H25C), C26(H26A,H26B,H26C), C27(H27A,H27B,H27C), C52(H52A,H52B,H52C), C53(H53A,
 H53B,H53C)
;
_shelx_res_checksum              18930
_shelx_hkl_checksum              31925
_olex2_submission_special_instructions 'No special instructions were received'