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_7720518
_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         'C74 H37 Eu2 F15 N4 O12, 2(C2 H3 N)'
_chemical_formula_sum            'C77.8 H43 Eu2 F15 N6 O12'
_chemical_formula_weight         1842.70
_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                98.464(5)
_cell_angle_beta                 109.966(2)
_cell_angle_gamma                108.891(4)
_cell_formula_units_Z            1
_cell_length_a                   12.7439(9)
_cell_length_b                   13.5698(18)
_cell_length_c                   14.4841(14)
_cell_measurement_reflns_used    2198
_cell_measurement_temperature    150
_cell_measurement_theta_max      31.21
_cell_measurement_theta_min      2.90
_cell_volume                     2131.8(4)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 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)'
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_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  0.0485
_diffrn_reflns_av_unetI/netI     0.0753
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            19095
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_min         1.865
_exptl_absorpt_coefficient_mu    1.548
_exptl_absorpt_correction_T_max  0.7462
_exptl_absorpt_correction_T_min  0.4788
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1421 before and 0.0603 after correction. The Ratio of minimum to maximum transmission is 0.6417. The \l/2 correction factor is Not present.'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.435
_exptl_crystal_description       block
_exptl_crystal_F_000             909
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.439
_refine_diff_density_min         -1.143
_refine_diff_density_rms         0.139
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     491
_refine_ls_number_reflns         8300
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0712
_refine_ls_R_factor_gt           0.0527
_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^)+(0.0336P)^2^+11.1793P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1135
_refine_ls_wR_factor_ref         0.1286
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6714
_reflns_number_total             8300
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt02665b2.cif
_cod_data_source_block           01_a
_cod_original_formula_sum        'C77.80 H43 Eu2 F15 N6 O12'
_cod_database_code               7720518
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_max   0.861
_shelx_estimated_absorpt_t_min   0.861
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C10) = Uanis(C12A)
Uanis(C15) = Uanis(C13A)
Uanis(C11A) = Uanis(C9)
Uanis(C14A) = Uanis(C16)
Uanis(F10) = Uanis(F18)
Uanis(F17) = Uanis(F15)
3. Others
 Fixed Sof: F10(0.5) F15(0.5) F18(0.5) F16(0.5) F17(0.5) C14A(0.5) H14A(0.5)
 C13A(0.5) H13A(0.5) C12A(0.5) H12A(0.5) C11A(0.5) H11A(0.5) H16(0.5) H17(0.5)
 H18(0.5)
4.a Aromatic/amide H refined with riding coordinates:
 C33(H33), C22(H22), C36(H36), C39(H39), C38(H38), C32(H32), C30(H30),
 C29(H29), C25(H25), C27(H27), C37(H37), C31(H31), C28(H28), C24(H24), C23(H23),
  C14A(H14A), C13A(H13A), C12A(H12A), C11A(H11A), C16(H16), C17(H17), C18(H18)
4.b Naphthalene refined as free rotating group:
 C14A(C13A,C12A,C11A,C10,C15,C16,C17,C18,C9)
4.c Idealised Me refined as rotating group:
 C3S(H3SA,H3SB,H3SC)
;
_shelx_res_checksum              29548
_shelx_fab_checksum              61309
_olex2_submission_special_instructions 'No special instructions were received'