Luminescence enhancement by mixing carboxylate benzoate-pentafluorobenzoate ligands in polynuclear {Eu<sub>2</sub>Zn<sub>2</sub>} and {Tb<sub>2</sub>Zn<sub>2</sub>} complexes.
Bolot'ko, Alena E.; Shmelev, Maxim A.; Chistyakov, Alexandr S.; Voronina, Julia K.; Varaksina, Evgeniya A.; Gogoleva, Natalia V.; Taydakov, Ilya V.; Sidorov, Alexey A.; Eremenko, Igor L.; Dalton transactions (Cambridge, England : 2003) 54 (2025) 5708–5720; doi:10.1039/d4dt03414g

data_7719019
_publ_section_title
;
 Luminescence enhancement by mixing carboxylate
 benzoate-pentafluorobenzoate ligands in polynuclear
 {Eu<sub>2</sub>Zn<sub>2</sub>} and {Tb<sub>2</sub>Zn<sub>2</sub>}
 complexes.
;
_journal_issue                   14
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5708
_journal_page_last               5720
_journal_paper_doi               10.1039/d4dt03414g
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety         'C94 H42 Eu2 F24 N4 O20 Zn2'
_chemical_formula_sum            'C94 H42 Eu2 F24 N4 O20 Zn2'
_chemical_formula_weight         2437.97
_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             2024-03-21
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2024-03-25 deposited with the CCDC.	2025-03-03 downloaded from the CCDC.
;
_cell_angle_alpha                63.284(3)
_cell_angle_beta                 83.911(4)
_cell_angle_gamma                63.764(3)
_cell_formula_units_Z            1
_cell_length_a                   14.2568(15)
_cell_length_b                   14.7337(15)
_cell_length_c                   14.9365(18)
_cell_measurement_reflns_used    3617
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      25.76
_cell_measurement_theta_min      2.70
_cell_volume                     2497.0(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)'
_diffrn_ambient_temperature      100.00
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.976
_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  0.0450
_diffrn_reflns_av_unetI/netI     0.0911
_diffrn_reflns_Laue_measured_fraction_full 0.975
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            16385
_diffrn_reflns_point_group_measured_fraction_full 0.975
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_min         1.905
_exptl_absorpt_coefficient_mu    1.826
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6260
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.1100 before and 0.0447 after correction.
The Ratio of minimum to maximum transmission is 0.8390.
The \l/2 correction factor is 0.00150.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.621
_exptl_crystal_description       block
_exptl_crystal_F_000             1196
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.853
_refine_diff_density_min         -1.422
_refine_diff_density_rms         0.131
_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     679
_refine_ls_number_reflns         9582
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0776
_refine_ls_R_factor_gt           0.0501
_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^)+(0.0509P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1078
_refine_ls_wR_factor_ref         0.1210
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6959
_reflns_number_total             9582
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt03414g2.cif
_cod_data_source_block           11_a
_cod_database_code               7719019
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_max   0.811
_shelx_estimated_absorpt_t_min   0.712
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C30) \\sim Ueq: with sigma of 0.015 and sigma for terminal atoms of 0.03
Uanis(C21B) = Uanis(C21A)
Uanis(C20A) = Uanis(C20B)
Uanis(C18A) = Uanis(C18B)
Uanis(C17A) = Uanis(C17B)
Uanis(C19A) = Uanis(C19B)
Uanis(C31B) = Uanis(C31A)
Uanis(C32B) = Uanis(C32A)
Uanis(C35B) = Uanis(C35A)
Uanis(C33B) = Uanis(C33A)
Uanis(C34B) = Uanis(C34A)
Uanis(O2) = Uanis(O1)
Uanis(C1) = Uanis(C2)
3. Others
 Fixed Sof: F17A(0.7) F18A(0.7) F19A(0.7) F20A(0.7) F21A(0.7) F31A(0.7)
 F32A(0.7) F33A(0.7) F34A(0.7) F35A(0.7) C17A(0.7) C18A(0.7) C19A(0.7)
 C20A(0.7) C21A(0.7) C21B(0.3) H21B(0.3) C20B(0.3) H20B(0.3) C19B(0.3)
 H19B(0.3) C18B(0.3) H18B(0.3) C17B(0.3) H17B(0.3) C31B(0.3) H31B(0.3)
 C32B(0.3) H32B(0.3) C33B(0.3) H33B(0.3) C34B(0.3) H34B(0.3) C35A(0.7)
 C34A(0.7) C33A(0.7) C32A(0.7) C31A(0.7) C35B(0.3) H35B(0.3)
4.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C7(H7), C10(H10), C11(H11), C12(H12),
 C13(H13), C14(H14), C21B(H21B), C20B(H20B), C19B(H19B), C18B(H18B), C17B(H17B),
  C31B(H31B), C32B(H32B), C33B(H33B), C34B(H34B), C35B(H35B), C43(H43),
 C44(H44), C45(H45), C47(H47), C48(H48), C50(H50), C51(H51), C52(H52)
4.b Fitted hexagon refined as free rotating group:
 C21B(C20B,C19B,C18B,C17B,C16), C35A(C34A,C33A,C32A,C31A,C30)
;
_shelx_res_checksum              6015
_shelx_hkl_checksum              73576
_shelx_fab_checksum              26972
_olex2_submission_special_instructions 'No special instructions were received'