Effects of combining fluorinated and non-fluorinated monocarboxylate anions in lanthanide complexes on the structure and photoluminescence properties
Levina, Anastasia A.; Chistyakov, Aleksandr S.; Shmelev, Maxim A.; Varaksina, Evgeniya A.; Voronina, Julia K.; Gogoleva, Natalia V.; Taydakov, Ilya V.; Sidorov, Alexey. A.; Eremenko, Igor. L.; New Journal of Chemistry 49 (2025) 12959–12970; doi:10.1039/D5NJ01296A

data_7063870
_publ_section_title
;
 Effects of combining fluorinated and non-fluorinated monocarboxylate
 anions in lanthanide complexes on the structure and photoluminescence
 properties
;
_journal_issue                   30
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              12959
_journal_page_last               12970
_journal_paper_doi               10.1039/D5NJ01296A
_journal_volume                  49
_journal_year                    2025
_chemical_formula_moiety         'C86.4 H46.6 Eu2 F13 N4 O12'
_chemical_formula_sum            'C86.4 H46.6 Eu2 F13 N4 O12'
_chemical_formula_weight         1883.59
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2025-06-18
_audit_creation_method
;
Olex2 1.5
(compiled 2025.05.31 svn.r86d253d1 for OlexSys, GUI svn.r7254)
;
_audit_update_record
;
2025-06-18 deposited with the CCDC.	2025-06-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 105.832(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.3965(5)
_cell_length_b                   31.2909(17)
_cell_length_c                   11.7562(6)
_cell_measurement_reflns_used    9255
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      69.89
_cell_measurement_theta_min      4.16
_cell_volume                     3679.4(3)
_computing_cell_refinement       'SAINT V8.35A (?, 2016)'
_computing_data_collection       'APEX 3 Bruker AXS Inc.'
_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  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100.00
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0718
_diffrn_reflns_av_unetI/netI     0.0498
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.968
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            34464
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         70.628
_diffrn_reflns_theta_min         4.156
_exptl_absorpt_coefficient_mu    12.970
_exptl_absorpt_correction_T_max  0.1695
_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 0.1469 before and 0.0788 after correction.
The Ratio of minimum to maximum transmission is 0.2212.
The \l/2 correction factor is 0.00150.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.700
_exptl_crystal_description       needle
_exptl_crystal_F_000             1864
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.731
_refine_diff_density_min         -0.670
_refine_diff_density_rms         0.102
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.222
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     559
_refine_ls_number_reflns         6846
_refine_ls_number_restraints     19
_refine_ls_restrained_S_all      1.221
_refine_ls_R_factor_all          0.0881
_refine_ls_R_factor_gt           0.0779
_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^)+(0.0303P)^2^+23.1658P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1725
_refine_ls_wR_factor_ref         0.1770
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5946
_reflns_number_total             6846
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5nj01296a2.cif
_cod_data_source_block           005
_cod_depositor_comments
'Adding full bibliography for 7063870--7063872.cif.'
_cod_original_formula_sum        'C86.40 H46.60 Eu2 F13 N4 O12'
_cod_database_code               7063870
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.697
_shelx_estimated_absorpt_t_min   0.305
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 C15-C14
 1.5 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(F35B) \\sim Ueq: with sigma of 0.05 and sigma for terminal atoms of 0.1
Uanis(C33B) \\sim Ueq, Uanis(C37B) \\sim Ueq: with sigma of 0.05 and sigma for
terminal atoms of 0.1
Uanis(C35B) = Uanis(C32B)
Uanis(C33B) = Uanis(C37B)
Uanis(C34B) = Uanis(C36B)
Uanis(C35A) = Uanis(C32A)
Uanis(C34A) = Uanis(C42A)
Uanis(C43A) = Uanis(C33A)
Uanis(C35B) = Uanis(C35A)
Uanis(C20) = Uanis(C16)
Uanis(F35B) = Uanis(F33B)
Uanis(C34B) = Uanis(C42A)
4. Others
 Fixed Sof: C32B(0.3) C33B(0.3) C34B(0.3) C35B(0.3) C36B(0.3) C37B(0.3)
 C36A(0.7) C33A(0.7) H33A(0.7) C34A(0.7) H34A(0.7) C38A(0.7) H38A(0.7)
 C37A(0.7) H37A(0.7) C39A(0.7) H39A(0.7) C40A(0.7) H40A(0.7) F33B(0.3)
 C41A(0.7) H41A(0.7) F34B(0.3) F37B(0.3) F36B(0.3) C32A(0.7) C35A(0.7)
 C43A(0.7) H43A(0.7) C42A(0.7) H42A(0.7) F35B(0.3)
5.a Aromatic/amide H refined with riding coordinates:
 C28(H28), C21(H21), C32(H32), C22(H22), C45(H45), C30(H30), C23(H23),
 C29(H29), C3(H3), C33A(H33A), C4(H4), C13(H13), C12(H12), C34A(H34A), C7(H7),
 C8(H8), C10(H10), C9(H9), C11(H11), C38A(H38A), C37A(H37A), C39A(H39A),
 C40A(H40A), C41A(H41A), C43A(H43A), C42A(H42A)
5.b Fitted hexagon refined as free rotating group:
 C32B(C33B,C34B,C35B,C36B,C37B)
;
_shelx_res_checksum              51594
_olex2_submission_special_instructions 'No special instructions were received'