Record efficiency of 1000 nm electroluminescence from a solution-processable host-free OLED
Kovalenko, Anton; Tcelykh, Lyubov O.; Koshelev, Daniil; Vashchenko, Andrey A.; Tsymbarenko, Dmitry M.; Goloveshkin, Alexander S.; Aleksandrov, Aleksey; Burlov, Anatolii; Utochnikova, Valentina V.; Dalton Transactions  (2022) –; doi:10.1039/D1DT04033B

data_7709597
_publ_section_title
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 Record efficiency of 1000 nm electroluminescence from a
 solution-processable host-free OLED
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_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D1DT04033B
_journal_year                    2022
_chemical_formula_moiety         'C50 H50 K N6 O8 S2 Yb'
_chemical_formula_sum            'C50 H50 K N6 O8 S2 Yb'
_chemical_formula_weight         1139.22
_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
_atom_sites_solution_primary     direct
_audit_creation_date             2021-05-13
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
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_audit_update_record
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2021-05-13 deposited with the CCDC.	2022-02-07 downloaded from the CCDC.
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_cell_angle_alpha                90
_cell_angle_beta                 94.562(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.3880(7)
_cell_length_b                   17.1596(8)
_cell_length_c                   18.1761(9)
_cell_measurement_reflns_used    9040
_cell_measurement_temperature    120
_cell_measurement_theta_max      27.94
_cell_measurement_theta_min      2.25
_cell_volume                     4784.2(4)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'XS  (Sheldrick, 2008)'
_diffrn_ambient_temperature      120
_diffrn_measured_fraction_theta_full 1.000
_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  0.0842
_diffrn_reflns_av_unetI/netI     0.1058
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            62887
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.537
_diffrn_reflns_theta_min         1.634
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.190
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6100
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1074 before and 0.0542 after correction.
The Ratio of minimum to maximum transmission is 0.8176.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.582
_exptl_crystal_description       plate
_exptl_crystal_F_000             2308
_exptl_crystal_preparation       Luminescent
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: THF'
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.09
_refine_diff_density_max         1.430
_refine_diff_density_min         -3.919
_refine_diff_density_rms         0.147
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     607
_refine_ls_number_reflns         14587
_refine_ls_number_restraints     42
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.1136
_refine_ls_R_factor_gt           0.0461
_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^)+(0.0134P)^2^+8.3099P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0903
_refine_ls_wR_factor_ref         0.1126
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8420
_reflns_number_total             14587
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1dt04033b2.cif
_cod_data_source_block           a
_cod_database_code               7709597
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.827
_shelx_estimated_absorpt_t_min   0.467
_olex2_refinement_description
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1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
C23 \\sim C28 \\sim C27 \\sim C26 \\sim C25 \\sim C24 \\sim C22: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
Uanis(O1B) = Uanis(C5B) = Uanis(C4A) = Uanis(C3A) = Uanis(C2B) = Uanis(C2A) =
Uanis(C3B) = Uanis(C4B) = Uanis(C5A) = Uanis(O1A)
3. Others
 Sof(C4A)=Sof(H4AA)=Sof(H4AB)=Sof(C3A)=Sof(H3AA)=Sof(H3AB)=Sof(C2A)=Sof(H2AA)=
 Sof(H2AB)=Sof(C5A)=Sof(H5AA)=Sof(H5AB)=Sof(O1A)=1-FVAR(1)
 Sof(O1B)=Sof(C5B)=Sof(H5BA)=Sof(H5BB)=Sof(C2B)=Sof(H2BA)=Sof(H2BB)=Sof(C3B)=
 Sof(H3BA)=Sof(H3BB)=Sof(C4B)=Sof(H4BA)=Sof(H4BB)=FVAR(1)
4.a Secondary CH2 refined with riding coordinates:
 C44(H44A,H44B), C43(H43A,H43B), C46(H46A,H46B), C45(H45A,H45B), C5B(H5BA,
 H5BB), C4A(H4AA,H4AB), C3A(H3AA,H3AB), C2B(H2BA,H2BB), C2A(H2AA,H2AB),
 C3B(H3BA,H3BB), C4B(H4BA,H4BB), C5A(H5AA,H5AB)
4.b Aromatic/amide H refined with riding coordinates:
 C42(H42), C11(H11), C10(H10), C13(H13), C32(H32), C34(H34), C12(H12),
 C37(H37), C31(H31), C41(H41), C8(H8), C33(H33), C7(H7), C28(H28), C38(H38),
 C29(H29), C20(H20), C21(H21), C16(H16), C17(H17), C27(H27), C3(H3), C26(H26),
 C6(H6), C4(H4), C24(H24), C5(H5), C25(H25)
4.c Idealised Me refined as rotating group:
 C40(H40A,H40B,H40C), C19(H19A,H19B,H19C)
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_olex2_submission_special_instructions 'No special instructions were received'