Real world luminescence thermometry through a novel mixed-metal Eu/Tb complex with furan-containing 1,3-diketone
Polikovskiy, Trofim A.; Gontcharenko, Victoria E.; Ivanova, Anna A.; Metlina, Darya A.; Kiskin, Mikhail A.; Taydakov, Ilya V.; Belousov, Yury A.; New Journal of Chemistry 49 (2025) 9214–9225; doi:10.1039/D5NJ00914F

data_7063777
_publ_section_title
;
 Real world luminescence thermometry through a novel mixed-metal Eu/Tb
 complex with furan-containing 1,3-diketone
;
_journal_issue                   22
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              9214
_journal_page_last               9225
_journal_paper_doi               10.1039/D5NJ00914F
_journal_volume                  49
_journal_year                    2025
_chemical_formula_moiety         'C60 H42 F9 O11 P2 Tb'
_chemical_formula_sum            'C60 H42 F9 O11 P2 Tb'
_chemical_formula_weight         1330.79
_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_date             2024-10-21
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2024-10-21 deposited with the CCDC.	2025-04-29 downloaded from the CCDC.
;
_cell_angle_alpha                80.4570(10)
_cell_angle_beta                 76.7030(10)
_cell_angle_gamma                70.9410(10)
_cell_formula_units_Z            2
_cell_length_a                   10.9568(3)
_cell_length_b                   11.8761(3)
_cell_length_c                   22.7730(7)
_cell_measurement_reflns_used    8105
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      28.351
_cell_measurement_theta_min      2.27
_cell_volume                     2712.51(13)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100.00
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker D8 Quest with Photon III Detector'
_diffrn_measurement_method       '\f and \w shutterless scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0536
_diffrn_reflns_av_unetI/netI     0.0895
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            27410
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.999
_diffrn_reflns_theta_min         1.847
_exptl_absorpt_coefficient_mu    1.457
_exptl_absorpt_correction_T_max  0.6478
_exptl_absorpt_correction_T_min  0.5184
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0905 before and 0.0530 after correction.
The Ratio of minimum to maximum transmission is 0.8002.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.629
_exptl_crystal_description       block
_exptl_crystal_F_000             1332
_exptl_crystal_size_max          0.158
_exptl_crystal_size_mid          0.144
_exptl_crystal_size_min          0.109
_refine_diff_density_max         1.360
_refine_diff_density_min         -1.106
_refine_diff_density_rms         0.138
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     748
_refine_ls_number_reflns         14286
_refine_ls_number_restraints     26
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0638
_refine_ls_R_factor_gt           0.0455
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0294P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0899
_refine_ls_wR_factor_ref         0.0958
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11535
_reflns_number_total             14286
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5nj00914f2.cif
_cod_data_source_block           q
_cod_depositor_comments
'Adding full bibliography for 7063777--7063779.cif.'
_cod_database_code               7063777
_shelx_shelxl_version_number     2018/3
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Rigid bond restraints
 C16, C15
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O6, C13
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Uiso/Uaniso restraints and constraints
O6 \\sim C13: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08
within 2A
C15 \\sim C16: within 2A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 2A
Uanis(C15) \\sim Ueq, Uanis(C14) \\sim Ueq: with sigma of 0.003 and sigma for
terminal atoms of 0.006
4.a Aromatic/amide H refined with riding coordinates:
 C56(H56), C16(H16), C48(H48), C24(H24), C18(H18), C10(H10), C2(H2), C58(H58),
 C57(H57), C44(H44), C32(H32), C38(H38), C47(H47), C8(H8), C46(H46), C36(H36),
 C33(H33), C45(H45), C30(H30), C60(H60), C42(H42), C35(H35), C23(H23), C7(H7),
 C52(H52), C39(H39), C34(H34), C53(H53), C6(H6), C26(H26), C50(H50), C59(H59),
 C29(H29), C40(H40), C54(H54), C28(H28), C22(H22), C41(H41), C27(H27), C15(H15),
  C51(H51), C14(H14)
;
_shelx_res_checksum              5926
_olex2_submission_special_instructions 'No special instructions were received'