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_7063872
_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         'C90 H56 Eu2 F14 N4 O12, 4(C2 H3 N)'
_chemical_formula_sum            'C98 H68 Eu2 F14 N8 O12'
_chemical_formula_weight         2119.52
_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             2025-06-18
_audit_creation_method
;
Olex2 1.5
(compiled 2025.05.31 svn.r86d253d1 for OlexSys, GUI svn.r7254)
;
_audit_update_record
;
2025-06-19 deposited with the CCDC.	2025-06-27 downloaded from the CCDC.
;
_cell_angle_alpha                78.612(6)
_cell_angle_beta                 87.418(6)
_cell_angle_gamma                78.377(6)
_cell_formula_units_Z            1
_cell_length_a                   12.814(3)
_cell_length_b                   13.154(3)
_cell_length_c                   13.473(3)
_cell_measurement_reflns_used    6132
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      29.41
_cell_measurement_theta_min      2.37
_cell_volume                     2180.6(9)
_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 0.991
_diffrn_measured_fraction_theta_max 0.992
_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  0.0363
_diffrn_reflns_av_unetI/netI     0.0659
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            16658
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.998
_diffrn_reflns_theta_min         2.004
_exptl_absorpt_coefficient_mu    1.524
_exptl_absorpt_correction_T_max  0.1006
_exptl_absorpt_correction_T_min  0.0627
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.1199 before and 0.0452 after correction.
The Ratio of minimum to maximum transmission is 0.6233.
The \l/2 correction factor is 0.00150.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.614
_exptl_crystal_description       block
_exptl_crystal_F_000             1060
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.806
_refine_diff_density_min         -0.789
_refine_diff_density_rms         0.103
_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     588
_refine_ls_number_reflns         8509
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0581
_refine_ls_R_factor_gt           0.0412
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0514P)^2^+0.5052P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0971
_refine_ls_wR_factor_ref         0.1047
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6873
_reflns_number_total             8509
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5nj01296a2.cif
_cod_data_source_block           007
_cod_depositor_comments
'Adding full bibliography for 7063870--7063872.cif.'
_cod_original_cell_volume        2180.4(8)
_cod_database_code               7063872
_shelx_shelxl_version_number     2018/3
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C18) = Uanis(C17)
Uanis(C21) = Uanis(C16)
Uanis(C20) = Uanis(C19)
3.a Secondary CH2 refined with riding coordinates:
 C23(H23A,H23B), C11(H11A,H11B), C2(H2A,H2B)
3.b Aromatic/amide H refined with riding coordinates:
 C45(H45), C38(H38), C39(H39), C25(H25), C34(H34), C36(H36), C35(H35),
 C44(H44), C27(H27), C30(H30), C43(H43), C26(H26), C13(H13), C18(H18), C20(H20),
  C33(H33), C31(H31), C32(H32), C21(H21), C15(H15), C14(H14), C19(H19)
3.c Idealised Me refined as rotating group:
 C3S(H3SA,H3SB,H3SC), C5S(H5SA,H5SB,H5SC)
;
_shelx_res_checksum              57112
_olex2_submission_special_instructions 'No special instructions were received'