Effect of combining 1-naphthoate and pentafluorobenzoate anions in Eu(III) compounds on their structure and photoluminescent properties.
Levina, Anastasia A.; Shmelev, Maxim A.; Lalov, Andrey V.; Chistyakov, Aleksandr S.; Voronina, Julia K.; Varaksina, Evgeniya A.; Taydakov, Ilya V.; Sidorov, Alexey A.; Eremenko, Igor L.; Dalton transactions (Cambridge, England : 2003) 55 (2026) 1417–1435; doi:10.1039/d5dt02665b

data_7720526
_publ_section_title
;
 Effect of combining 1-naphthoate and pentafluorobenzoate anions in
 Eu(III) compounds on their structure and photoluminescent properties.
;
_journal_issue                   3
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1417
_journal_page_last               1435
_journal_paper_doi               10.1039/d5dt02665b
_journal_volume                  55
_journal_year                    2026
_chemical_formula_moiety
'C136 H39 Eu4 F55 N8 O24, C76.8 H34.9 Eu2 F16.5 N4 O12'
_chemical_formula_sum            'C212.8 H73.9 Eu6 F71.5 N12 O36'
_chemical_formula_weight         5644.59
_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             2025-09-25
_audit_creation_method
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_audit_update_record
;
2025-09-25 deposited with the CCDC.	2025-12-16 downloaded from the CCDC.
;
_cell_angle_alpha                87.4980(10)
_cell_angle_beta                 85.7890(10)
_cell_angle_gamma                87.2280(10)
_cell_formula_units_Z            1
_cell_length_a                   14.4475(5)
_cell_length_b                   18.6209(7)
_cell_length_c                   19.3610(7)
_cell_measurement_reflns_used    9913
_cell_measurement_temperature    150.0
_cell_measurement_theta_max      27.10
_cell_measurement_theta_min      2.39
_cell_volume                     5184.3(3)
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150.00
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.973
_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  0.0476
_diffrn_reflns_av_unetI/netI     0.0919
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            59066
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.696
_diffrn_reflns_theta_min         1.828
_exptl_absorpt_coefficient_mu    1.929
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6318
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0832 before and 0.0448 after correction.
The Ratio of minimum to maximum transmission is 0.8468.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.808
_exptl_crystal_description       needle
_exptl_crystal_F_000             2744
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.018
_refine_diff_density_min         -1.048
_refine_diff_density_rms         0.142
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1619
_refine_ls_number_reflns         31332
_refine_ls_number_restraints     90
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0876
_refine_ls_R_factor_gt           0.0550
_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^)+(0.0339P)^2^+4.4576P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1013
_refine_ls_wR_factor_ref         0.1150
_reflns_Friedel_coverage         0.000
_reflns_number_gt                21425
_reflns_number_total             31332
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt02665b2.cif
_cod_data_source_block           5
_cod_original_formula_sum        'C212.80 H73.90 Eu6 F71.50 N12 O36'
_cod_database_code               7720526
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_max   0.981
_shelx_estimated_absorpt_t_min   0.910
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(F40B) \\sim Ueq, Uanis(F41B) \\sim Ueq: with sigma of 0.05 and sigma for
terminal atoms of 0.1
Uanis(C37B) \\sim Ueq, Uanis(C37A) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
Uanis(F21A) \\sim Ueq, Uanis(F17A) \\sim Ueq, Uanis(C16A) \\sim Ueq,
Uanis(C17A) \\sim Ueq, Uanis(C18A) \\sim Ueq, Uanis(C20A) \\sim Ueq,
Uanis(C21A) \\sim Ueq, Uanis(F20A) \\sim Ueq, Uanis(F18A) \\sim Ueq,
Uanis(F19A) \\sim Ueq, Uanis(C19A) \\sim Ueq: with sigma of 0.05 and sigma for
terminal atoms of 0.1
Uanis(F20A) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C20A) \\sim Ueq, Uanis(F20A) \\sim Ueq, Uanis(C21A) \\sim Ueq,
Uanis(C16A) \\sim Ueq, Uanis(C17A) \\sim Ueq, Uanis(C18A) \\sim Ueq,
Uanis(F18A) \\sim Ueq, Uanis(F17A) \\sim Ueq, Uanis(F19A) \\sim Ueq,
Uanis(C19A) \\sim Ueq, Uanis(F21A) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C45A) = Uanis(C38A)
Uanis(C44A) = Uanis(C39A)
Uanis(C41A) = Uanis(C44A)
Uanis(C37A) = Uanis(C37B)
Uanis(O12A) = Uanis(O11A)
Uanis(O12B) = Uanis(O11B)
Uanis(C42A) = Uanis(C40A)
Uanis(C43A) = Uanis(C39A)
Uanis(C38B) = Uanis(C41B)
Uanis(O12B) = Uanis(O12A)
Uanis(O11B) = Uanis(O11A)
Uanis(C41B) = Uanis(C40B)
Uanis(F40B) = Uanis(F42B)
Uanis(F28B) = Uanis(F24B)
Uanis(F25B) = Uanis(F27B)
Uanis(C25B) = Uanis(C27B)
Uanis(C24B) = Uanis(C28B)
Uanis(C24B) = Uanis(C24A)
Uanis(C25B) = Uanis(C25A)
Uanis(F25B) = Uanis(F25A)
Uanis(F24B) = Uanis(F24A)
Uanis(C23B) = Uanis(C23A)
Uanis(C28B) = Uanis(C28A)
Uanis(C27B) = Uanis(C27A)
Uanis(C26A) = Uanis(C26B)
Uanis(F26B) = Uanis(F26A)
Uanis(F27B) = Uanis(F27A)
Uanis(F28B) = Uanis(F28A)
Uanis(C86A) = Uanis(C78A)
Uanis(C85A) = Uanis(C79A)
Uanis(C88A) = Uanis(C81A)
Uanis(C82A) = Uanis(C87A)
Uanis(C7A) = Uanis(C3A)
Uanis(C6A) = Uanis(C4A)
Uanis(F6A) = Uanis(F4A)
Uanis(C65B) = Uanis(C61B)
Uanis(C66B) = Uanis(C64B)
Uanis(C68B) = Uanis(C69B)
Uanis(C67B) = Uanis(C65B)
Uanis(C64B) = Uanis(C63B)
Uanis(C60B) = Uanis(C62B)
3. Others
 Fixed Sof: O11B(0.5) O12B(0.5) F3A(0.7) F24B(0.6) F7B(0.3) F28B(0.6)
 F25B(0.6) N2B(0.3) C15A(0.75) F5A(0.7) F21B(0.25) C37B(0.5) C2A(0.7) C23B(0.6)
 C28B(0.6) C27B(0.6) C26B(0.6) C25B(0.6) C24B(0.6) F17B(0.25) F4A(0.7) F6A(0.7)
 F65A(0.65) N1B(0.3) C77B(0.3) H77B(0.3) C78B(0.3) H78B(0.3) C79B(0.3)
 H79B(0.3) F64A(0.65) F61A(0.65) F63A(0.65) C3A(0.7) F62A(0.65) F26B(0.6)
 C16B(0.25) C17B(0.25) C18B(0.25) C19B(0.25) C20B(0.25) C21B(0.25) C7A(0.7)
 C4A(0.7) C88B(0.3) H88B(0.3) C6A(0.7) C60A(0.65) C85B(0.3) H85B(0.3) C84B(0.3)
 H84B(0.3) C83B(0.3) C82B(0.3) C81B(0.3) C80B(0.3) C61A(0.65) C5A(0.7)
 F20B(0.25) C63A(0.65) F27B(0.6) C64A(0.65) C26A(0.4) C25A(0.4) C24A(0.4)
 C23A(0.4) C28A(0.4) C27A(0.4) F18B(0.25) C65A(0.65) C62A(0.65) F19B(0.25)
 C87B(0.3) H87B(0.3) C86B(0.3) H86B(0.3) N2A(0.7) C82A(0.7) C83A(0.7) C84A(0.7)
 H84A(0.7) C85A(0.7) H85A(0.7) C86A(0.7) H86A(0.7) N1A(0.7) C77A(0.7) H77A(0.7)
 C78A(0.7) H78A(0.7) C79A(0.7) H79A(0.7) C80A(0.7) C81A(0.7) C88A(0.7)
 H88A(0.7) C87A(0.7) H87A(0.7) F21A(0.75) F20A(0.75) F18A(0.75) F19A(0.75)
 F17A(0.75) C16A(0.75) C17A(0.75) C18A(0.75) C19A(0.75) C20A(0.75) C21A(0.75)
 C65B(0.35) H65B(0.35) C64B(0.35) H64B(0.35) C63B(0.35) H63B(0.35) C62B(0.35)
 H62B(0.35) C61B(0.35) C66B(0.35) C67B(0.35) H67B(0.35) C68B(0.35) H68B(0.35)
 C69B(0.35) H69B(0.35) C60B(0.35) F39B(0.5) F43B(0.5) C38B(0.5) C39B(0.5)
 C40B(0.5) C41B(0.5) C42B(0.5) C43B(0.5) F42B(0.5) F40B(0.5) F41B(0.5)
 C40A(0.5) H40A(0.5) C41A(0.5) H41A(0.5) C42A(0.5) H42A(0.5) C43A(0.5)
 H43A(0.5) C44A(0.5) C39A(0.5) C38A(0.5) C47A(0.5) H47A(0.5) C46A(0.5)
 H46A(0.5) C45A(0.5) H45A(0.5) C37A(0.5) O12A(0.5) O11A(0.5) F24A(0.4)
 F28A(0.4) F25A(0.4) F26A(0.4) F27A(0.4) F3B(0.3) F7A(0.7) F5B(0.3) C2B(0.3)
 F4B(0.3) F6B(0.3) C3B(0.3) C7B(0.3) C4B(0.3) C6B(0.3) C5B(0.3) C15B(0.25)
4.a Aromatic/amide H refined with riding coordinates:
 C97(H97), C100(H100), C77B(H77B), C78B(H78B), C79B(H79B), C101(H101),
 C92(H92), C96(H96), C105(H105), C90(H90), C104(H104), C109(H109), C52(H52),
 C58(H58), C95(H95), C88(H88), C93(H93), C53(H53), C102(H102), C54(H54),
 C111(H111), C55(H55), C88B(H88B), C85B(H85B), C84B(H84B), C110(H110), C89(H89),
  C56(H56), C57(H57), C87B(H87B), C86B(H86B), C84A(H84A), C85A(H85A),
 C86A(H86A), C77A(H77A), C78A(H78A), C79A(H79A), C88A(H88A), C87A(H87A),
 C65B(H65B), C64B(H64B), C63B(H63B), C62B(H62B), C67B(H67B), C68B(H68B),
 C69B(H69B), C40A(H40A), C41A(H41A), C42A(H42A), C43A(H43A), C47A(H47A),
 C46A(H46A), C45A(H45A)
4.b Fitted hexagon refined as free rotating group:
 C23B(C28B,C27B,C26B,C25B,C24B), C16B(C17B,C18B,C19B,C20B,C21B), C85B(C84B,
 C83B,C82B,C81B,C80B), C26A(C25A,C24A,C23A,C28A,C27A), N2A(C82A,C83A,C84A,C85A,
 C86A), C16A(C17A,C18A,C19A,C20A,C21A), C38B(C39B,C40B,C41B,C42B,C43B)
4.c Naphthalene refined as free rotating group:
 C65B(C64B,C63B,C62B,C61B,C66B,C67B,C68B,C69B,C60B), C40A(C41A,C42A,C43A,C44A,
 C39A,C38A,C47A,C46A,C45A)
;
_shelx_res_checksum              40298
_shelx_fab_checksum              14228
_olex2_submission_special_instructions 'No special instructions were received'