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_7720522
_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         'C76 H34 Eu2 F20 N4 O12'
_chemical_formula_sum            'C76 H34 Eu2 F20 N4 O12'
_chemical_formula_weight         1878.99
_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             2025-07-01
_audit_creation_method
;
Olex2 1.5
(compiled 2025.05.31 svn.r86d253d1 for OlexSys, GUI svn.r7254)
;
_audit_update_record
;
2025-07-05 deposited with the CCDC.	2025-12-16 downloaded from the CCDC.
;
_cell_angle_alpha                107.538(4)
_cell_angle_beta                 102.836(4)
_cell_angle_gamma                103.898(5)
_cell_formula_units_Z            1
_cell_length_a                   11.5040(19)
_cell_length_b                   12.882(2)
_cell_length_c                   13.126(2)
_cell_measurement_reflns_used    1816
_cell_measurement_temperature    150.00
_cell_measurement_theta_max      21.44
_cell_measurement_theta_min      2.71
_cell_volume                     1706.9(5)
_computing_cell_refinement       'SAINT V8.35A (?, 2016)'
_computing_data_reduction        'SAINT V8.35A (?, 2016)'
_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 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150.00
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_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  0.1071
_diffrn_reflns_av_unetI/netI     0.1883
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            12079
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        24.711
_diffrn_reflns_theta_max         24.711
_diffrn_reflns_theta_min         1.757
_exptl_absorpt_coefficient_mu    1.945
_exptl_absorpt_correction_T_max  0.0998
_exptl_absorpt_correction_T_min  0.0375
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.1627 before and 0.0746 after correction.
The Ratio of minimum to maximum transmission is 0.3758.
The \l/2 correction factor is 0.00150.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.828
_exptl_crystal_description       block
_exptl_crystal_F_000             920
_exptl_crystal_size_max          0.03
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_refine_diff_density_max         2.182
_refine_diff_density_min         -1.482
_refine_diff_density_rms         0.157
_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     491
_refine_ls_number_reflns         5763
_refine_ls_number_restraints     72
_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          0.1211
_refine_ls_R_factor_gt           0.0811
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0475P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1868
_refine_ls_wR_factor_ref         0.2187
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3797
_reflns_number_total             5763
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt02665b2.cif
_cod_data_source_block           101
_cod_database_code               7720522
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_max   0.944
_shelx_estimated_absorpt_t_min   0.944
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C14A) \\sim Ueq, Uanis(C13A) \\sim Ueq, Uanis(C12A) \\sim Ueq,
Uanis(C11A) \\sim Ueq, Uanis(C10A) \\sim Ueq, Uanis(C9A) \\sim Ueq: with sigma
of 0.05 and sigma for terminal atoms of 0.1
Uanis(F14A) \\sim Ueq, Uanis(F10A) \\sim Ueq, Uanis(F11A) \\sim Ueq,
Uanis(F12A) \\sim Ueq, Uanis(F13A) \\sim Ueq: with sigma of 0.05 and sigma for
terminal atoms of 0.1
Uanis(C12A) \\sim Ueq, Uanis(C9A) \\sim Ueq, Uanis(C8) \\sim Ueq, Uanis(C14A)
\\sim Ueq, Uanis(C13A) \\sim Ueq, Uanis(C11A) \\sim Ueq, Uanis(C10A) \\sim Ueq:
with sigma of 0.05 and sigma for terminal atoms of 0.1
Uanis(C9A) \\sim Ueq, Uanis(C12A) \\sim Ueq: with sigma of 0.05 and sigma for
terminal atoms of 0.1
Uanis(C12A) = Uanis(C9A)
Uanis(C14A) = Uanis(C10A)
Uanis(C13A) = Uanis(C11A)
Uanis(F14A) = Uanis(F10A)
Uiso(C14B) = Uiso(C11B)
Uanis(C28) = Uanis(C35)
Uanis(C29) = Uanis(C34)
Uanis(C27) = Uanis(C36)
3. Others
 Fixed Sof: F10A(0.5) F14A(0.5) F13A(0.5) F11A(0.5) C14A(0.5) C13A(0.5)
 C12A(0.5) C11A(0.5) C10A(0.5) C9A(0.5) F12A(0.5) F14B(0.5) F13B(0.5) F11B(0.5)
 C13B(0.5) C12B(0.5) C11B(0.5) C10B(0.5) C9B(0.5) C14B(0.5) F12B(0.5) F10B(0.5)
4.a Secondary CH2 refined with riding coordinates:
 C16(H16A,H16B)
4.b Aromatic/amide H refined with riding coordinates:
 C36(H36), C27(H27), C19(H19), C35(H35), C34(H34), C26(H26), C38(H38),
 C37(H37), C20(H20), C25(H25), C24(H24), C28(H28), C29(H29), C22(H22), C21(H21)
4.c Fitted hexagon refined as free rotating group:
 C14A(C13A,C12A,C11A,C10A,C9A), C13B(C12B,C11B,C10B,C9B,C14B)
;
_shelx_res_checksum              50228
_olex2_submission_special_instructions 'No special instructions were received'