Identifying lifetime as one of the key parameters responsible for the low brightness of lanthanide-based OLEDs.
Utochnikova, Valentina V.; Aslandukov, Andrey N.; Vashchenko, Andrey A.; Goloveshkin, Alexander S.; Alexandrov, Alexey A.; Grzibovskis, Raitis; Bünzli, Jean-Claude G; Dalton transactions (Cambridge, England : 2003) 50 (2021) 12806–12813; doi:10.1039/d1dt02269e

data_7707988
_publ_section_title
;
 Identifying lifetime as one of the key parameters responsible for the low
 brightness of lanthanide-based OLEDs.
;
_journal_issue                   37
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12806
_journal_page_last               12813
_journal_paper_doi               10.1039/d1dt02269e
_journal_volume                  50
_journal_year                    2021
_chemical_formula_moiety         'C78 H86 Eu2 N4 O12, 2(C2 H6 O)'
_chemical_formula_sum            'C82 H98 Eu2 N4 O14'
_chemical_formula_weight         1667.56
_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   mixed
_atom_sites_solution_primary     direct
_audit_creation_date             2021-06-14
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_audit_update_record
;
2021-06-14 deposited with the CCDC.	2021-08-09 downloaded from the CCDC.
;
_cell_angle_alpha                100.3430(10)
_cell_angle_beta                 90.8000(10)
_cell_angle_gamma                100.0040(10)
_cell_formula_units_Z            2
_cell_length_a                   12.2202(5)
_cell_length_b                   14.2180(6)
_cell_length_c                   23.2725(10)
_cell_measurement_reflns_used    9117
_cell_measurement_temperature    120
_cell_measurement_theta_max      30.38
_cell_measurement_theta_min      2.30
_cell_volume                     3913.1(3)
_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 n/a (Sheldrick, 2008)'
_diffrn_ambient_temperature      120
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0669
_diffrn_reflns_av_unetI/netI     0.0965
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            46343
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.282
_diffrn_reflns_theta_min         0.890
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.653
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6098
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.0687 before and 0.0525 after correction.
The Ratio of minimum to maximum transmission is 0.8173.
The \l/2 correction factor is 0.0015.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.415
_exptl_crystal_description       block
_exptl_crystal_F_000             1712
_exptl_crystal_preparation       Luminescent
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.14
_refine_diff_density_max         2.318
_refine_diff_density_min         -1.306
_refine_diff_density_rms         0.137
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.974
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1196
_refine_ls_number_reflns         19411
_refine_ls_number_restraints     1124
_refine_ls_restrained_S_all      0.987
_refine_ls_R_factor_all          0.0930
_refine_ls_R_factor_gt           0.0483
_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^)+(0.0524P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1000
_refine_ls_wR_factor_ref         0.1161
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12711
_reflns_number_total             19411
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1dt02269e2.cif
_cod_data_source_block           a_CCDC2
_cod_depositor_comments
'Adding full bibliography for 7707986--7707989.cif.'
_cod_database_code               7707988
_shelx_shelxl_version_number     2018/3
_olex2_refinement_description
;
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, All O(H) groups
2. Restrained distances
 C51A-C50B = C91A-C88A = C91A-C51A = C52B-C50B = C52B-C48B = C88A-C48B
 1.4 with sigma of 0.01
 C91B-C51B = C91B-C88B = C88B-C48A = C52A-C48A = C52A-C50A = C51B-C50A
 1.4 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
C48B \\sim C50B \\sim C51B \\sim C52B \\sim C88B \\sim C91B \\sim C48A \\sim
C50A \\sim C51A \\sim C52A \\sim C88A \\sim C91A \\sim C84: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
C7 \\sim C16 \\sim C18 \\sim C47 \\sim C58: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02 within 2A
C1B \\sim C32B \\sim C66 \\sim C90B \\sim C2B \\sim C2A \\sim C1A \\sim C90A
\\sim C32A: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
within 2A
C5B \\sim C10B \\sim C27B \\sim C67 \\sim C4 \\sim C5A \\sim C5 \\sim C10A
\\sim C27A: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
within 2A
C3B \\sim C69B \\sim C87B \\sim C92B \\sim C3A \\sim C92A \\sim C69A \\sim C19:
within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
C19 \\sim C3B \\sim C69B \\sim C87B \\sim C92B \\sim C3A \\sim C92A \\sim C69A
\\sim C87A: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
within 2A
C6B \\sim C40B \\sim C46 \\sim C49 \\sim C82B \\sim C6A \\sim C40A \\sim C82A
\\sim C60: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
within 2A
C18 \\sim C7 \\sim C47 \\sim C16: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
C7 \\sim C18 \\sim C16 \\sim C47 \\sim C58: within 2A with sigma of 0.001 and
sigma for terminal atoms of 0.002 within 2A
O1 \\sim H1 \\sim C3 \\sim C1 \\sim C2 \\sim H3A \\sim H3B \\sim H1A \\sim H1B
\\sim C6 \\sim H2A \\sim H2B \\sim H2C \\sim H6A \\sim H6B \\sim H6C: within 2A
with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
C22 \\sim C34B \\sim C37 \\sim H37 \\sim C78B \\sim C79B \\sim C81 \\sim C83B
\\sim C85B \\sim C86B \\sim C78A \\sim C83A \\sim C86A \\sim C85A \\sim C79A
\\sim C34A \\sim C30: within 2A with sigma of 0.01 and sigma for terminal atoms
of 0.02 within 2A
O52 \\sim C58: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2A
C58 \\sim O52: within 2A with sigma of 0.001 and sigma for terminal atoms of
0.002 within 2A
Uanis(C10B) = Uanis(C27B)
Uanis(C3) = Uanis(O1) = Uanis(C2)
Uanis(C8) = Uanis(O39) = Uanis(C54)
4. Others
 Sof(C1B)=Sof(H1BA)=Sof(H1BB)=Sof(H1BC)=Sof(C5B)=Sof(H5BA)=Sof(H5BB)=Sof(H5BC)=
 Sof(C32B)=Sof(C48B)=Sof(H48B)=Sof(C50B)=Sof(H50B)=Sof(C52B)=Sof(H52B)=
 Sof(C90B)=Sof(H90A)=Sof(H90B)=Sof(H90C)=Sof(C4)=Sof(H4A)=Sof(H4B)=Sof(H4C)=
 Sof(C51A)=Sof(H51A)=Sof(C88A)=Sof(C91A)=Sof(H91A)=Sof(C2A)=Sof(H2AA)=Sof(H2AB)=
 Sof(H2AC)=Sof(C10A)=Sof(C27A)=Sof(H27D)=Sof(H27E)=Sof(H27F)=Sof(C3A)=Sof(H3AA)=
 Sof(H3AB)=Sof(H3AC)=Sof(C92A)=Sof(H92D)=Sof(H92E)=Sof(H92F)=Sof(C69A)=
 Sof(C87A)=Sof(H87D)=Sof(H87E)=Sof(H87F)=Sof(C1)=Sof(H1A)=Sof(H1B)=Sof(C6)=
 Sof(H6A)=Sof(H6B)=Sof(H6C)=1-FVAR(1)
 Sof(C3B)=Sof(H3BA)=Sof(H3BB)=Sof(H3BC)=Sof(C10B)=Sof(C27B)=Sof(H27A)=
 Sof(H27B)=Sof(H27C)=Sof(C51B)=Sof(H51B)=Sof(C69B)=Sof(C87B)=Sof(H87A)=
 Sof(H87B)=Sof(H87C)=Sof(C88B)=Sof(C91B)=Sof(H91B)=Sof(C92B)=Sof(H92A)=
 Sof(H92B)=Sof(H92C)=Sof(C2B)=Sof(H2BA)=Sof(H2BB)=Sof(H2BC)=Sof(C48A)=Sof(H48A)=
 Sof(C50A)=Sof(H50A)=Sof(C52A)=Sof(H52A)=Sof(C1A)=Sof(H1AA)=Sof(H1AB)=Sof(H1AC)=
 Sof(C90A)=Sof(H90D)=Sof(H90E)=Sof(H90F)=Sof(C32A)=Sof(C5A)=Sof(H5AA)=Sof(H5AB)=
 Sof(H5AC)=Sof(C5)=Sof(H5A)=Sof(H5B)=Sof(H5C)=Sof(C2)=Sof(H2A)=Sof(H2B)=
 Sof(H2C)=Sof(C3)=Sof(H3A)=Sof(H3B)=FVAR(1)
 Sof(C6B)=Sof(H6BA)=Sof(H6BB)=Sof(H6BC)=Sof(C46)=Sof(H46A)=Sof(H46B)=Sof(H46C)=
 Sof(C82B)=Sof(H82A)=Sof(H82B)=Sof(H82C)=Sof(C40A)=1-FVAR(2)
 Sof(C40B)=Sof(C49)=Sof(H49A)=Sof(H49B)=Sof(H49C)=Sof(C6A)=Sof(H6AA)=Sof(H6AB)=
 Sof(H6AC)=Sof(C82A)=Sof(H82D)=Sof(H82E)=Sof(H82F)=FVAR(2)
 Sof(C34B)=Sof(C78B)=Sof(H78B)=Sof(C79B)=Sof(H79B)=Sof(C83B)=Sof(H83B)=
 Sof(C85B)=Sof(H85B)=Sof(C86B)=Sof(H86B)=1-FVAR(3)
 Sof(C78A)=Sof(H78A)=Sof(C83A)=Sof(H83A)=Sof(C86A)=Sof(H86A)=Sof(C85A)=
 Sof(H85A)=Sof(C79A)=Sof(H79A)=Sof(C34A)=FVAR(3)
5.a Riding coordinates:
 O1(H1)
5.b Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C3(H3A,H3B), C1(H1A,H1B)
5.c Aromatic/amide H refined with riding coordinates:
 C9(H9), C11(H11), C20(H20), C21(H21), C22(H22), C25(H25), C26(H26), C31(H31),
 C37(H37), C38(H38), C41(H41), C44(H44), C48B(H48B), C50B(H50B), C51B(H51B),
 C52B(H52B), C56(H56), C59(H59), C68(H68), C71(H71), C73(H73), C74(H74),
 C75(H75), C76(H76), C77(H77), C78B(H78B), C79B(H79B), C80(H80), C83B(H83B),
 C85B(H85B), C86B(H86B), C91B(H91B), C48A(H48A), C50A(H50A), C51A(H51A),
 C52A(H52A), C91A(H91A), C78A(H78A), C83A(H83A), C86A(H86A), C85A(H85A),
 C79A(H79A)
5.d Idealised Me refined as rotating group:
 C1B(H1BA,H1BB,H1BC), C3B(H3BA,H3BB,H3BC), C5B(H5BA,H5BB,H5BC), C6B(H6BA,H6BB,
 H6BC), C7(H7A,H7B,H7C), C14(H14A,H14B,H14C), C16(H16A,H16B,H16C), C27B(H27A,
 H27B,H27C), C36(H36A,H36B,H36C), C43(H43A,H43B,H43C), C46(H46A,H46B,H46C),
 C47(H47A,H47B,H47C), C49(H49A,H49B,H49C), C82B(H82A,H82B,H82C), C87B(H87A,H87B,
 H87C), C90B(H90A,H90B,H90C), C92B(H92A,H92B,H92C), C2B(H2BA,H2BB,H2BC), C4(H4A,
 H4B,H4C), C54(H54A,H54B,H54C), C2A(H2AA,H2AB,H2AC), C1A(H1AA,H1AB,H1AC),
 C90A(H90D,H90E,H90F), C5A(H5AA,H5AB,H5AC), C5(H5A,H5B,H5C), C27A(H27D,H27E,
 H27F), C3A(H3AA,H3AB,H3AC), C92A(H92D,H92E,H92F), C87A(H87D,H87E,H87F),
 C6A(H6AA,H6AB,H6AC), C82A(H82D,H82E,H82F), C2(H2A,H2B,H2C), C6(H6A,H6B,H6C)
5.e Idealised tetrahedral OH refined as rotating group:
 O39(H39)
;
_olex2_submission_special_instructions 'No special instructions were received'