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_7709598
_publ_section_title
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 Record efficiency of 1000 nm electroluminescence from a
 solution-processable host-free OLED
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D1DT04033B
_journal_year                    2022
_chemical_formula_moiety         'C56 H56 K N6 O9 S2 Yb'
_chemical_formula_sum            'C56 H56 K N6 O9 S2 Yb'
_chemical_formula_weight         1233.32
_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   mixed
_atom_sites_solution_primary     iterative
_audit_creation_date             2021-05-13
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_audit_update_record
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2021-05-13 deposited with the CCDC.	2022-02-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.797(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.104(2)
_cell_length_b                   27.169(7)
_cell_length_c                   23.237(6)
_cell_measurement_reflns_used    9952
_cell_measurement_temperature    120
_cell_measurement_theta_max      31.19
_cell_measurement_theta_min      2.31
_cell_volume                     5747(2)
_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    'olex2.solve 1.3 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      120
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0466
_diffrn_reflns_av_unetI/netI     0.0504
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            11908
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        24.406
_diffrn_reflns_theta_max         24.406
_diffrn_reflns_theta_min         0.749
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.831
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5785
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1683 before and 0.1266 after correction.
The Ratio of minimum to maximum transmission is 0.5374.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.425
_exptl_crystal_description       needle
_exptl_crystal_F_000             2508
_exptl_crystal_preparation       Luminescent
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: EtOH'
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.11
_refine_diff_density_max         6.926
_refine_diff_density_min         -2.206
_refine_diff_density_rms         0.220
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.205
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     693
_refine_ls_number_reflns         9459
_refine_ls_number_restraints     115
_refine_ls_restrained_S_all      1.199
_refine_ls_R_factor_all          0.0945
_refine_ls_R_factor_gt           0.0816
_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^)+(0.0693P)^2^+118.4547P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2090
_refine_ls_wR_factor_ref         0.2165
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8278
_reflns_number_total             9459
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1dt04033b2.cif
_cod_data_source_block           a_CCDC1
_cod_original_cell_volume        5747(3)
_cod_database_code               7709598
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.824
_shelx_estimated_absorpt_t_min   0.535
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.8633
 0.1367
2. Restrained distances
 O8-H8
 0.85 with sigma of 0.01
 O9-H9
 0.85 with sigma of 0.01
 C52-C51
 1.55 with sigma of 0.02
 C57-C58
 1.55 with sigma of 0.02
 O10-C57 = O7-C51
 1.45 with sigma of 0.02
 O7-C51
 1.45 with sigma of 0.01
 H7-O2
 2 with sigma of 0.02
 H10A-O5
 2.1 with sigma of 0.02
 C55-H9
 1.896726 with sigma of 0.02
 K1-H8
 3.256356 with sigma of 0.02
 K1-H9
 3.279369 with sigma of 0.02
 C53-H8
 1.88353 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C27 \\sim C32 \\sim N4 \\sim C31: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
C16 \\sim C17 \\sim C18: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 2A
C6 \\sim C7 \\sim C2 \\sim C3 \\sim C1: within 2A with sigma of 0.001 and sigma
for terminal atoms of 0.002 within 2A
C32 \\sim C31 \\sim C27 \\sim C30 \\sim C28 \\sim C29: within 2A with sigma of
0.001 and sigma for terminal atoms of 0.002 within 2A
K1 \\sim O7 \\sim C51 \\sim C52: within 2A with sigma of 0.001 and sigma for
terminal atoms of 0.002 within 2A
C4 \\sim C3 \\sim C5: within 2A with sigma of 0.01 and sigma for terminal atoms
of 0.02 within 2A
Uanis(C40) = Uanis(N6)
Uanis(O10) = Uanis(K1) = Uanis(C57)
Uanis(C29) = Uanis(C28)
Uanis(C26) = Uanis(N5)
4. Others
 Sof(O10)=Sof(H10A)=Sof(C58)=Sof(H58A)=Sof(H58B)=Sof(H58C)=Sof(C57)=Sof(H57A)=
 Sof(H57B)=1-FVAR(1)
 Sof(O7)=Sof(H7)=Sof(C51)=Sof(H51A)=Sof(H51B)=Sof(C52)=Sof(H52A)=Sof(H52B)=
 Sof(H52C)=FVAR(1)
5.a Secondary CH2 refined with riding coordinates:
 C55(H55A,H55B), C53(H53A,H53B), C51(H51A,H51B), C57(H57A,H57B)
5.b Aromatic/amide H refined with riding coordinates:
 C22(H22), C18(H18), C21(H21), C17(H17), C23(H23), C25(H25), C20(H20),
 C45(H45), C50(H50), C43(H43), C48(H48), C42(H42), C46(H46), C47(H47), C3(H3),
 C28(H28), C26(H26), C1(H1), C9(H9A), C14(H14), C38(H38), C10(H10), C4(H4),
 C39(H39), C13(H13), C6(H6), C29(H29), C35(H35), C34(H34), C5(H5), C31(H31),
 C30(H30)
5.c Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C37(H37A,H37B,H37C), C56(H56A,H56B,H56C), C54(H54A,H54B,
 H54C), C58(H58A,H58B,H58C), C52(H52A,H52B,H52C)
;
_olex2_submission_special_instructions 'No special instructions were received'