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_7719021
_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 F24 N4 O20 Tb2 Zn2'
_chemical_formula_sum            'C94 H42 F24 N4 O20 Tb2 Zn2'
_chemical_formula_weight         2451.89
_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                63.435(2)
_cell_angle_beta                 84.216(2)
_cell_angle_gamma                63.913(2)
_cell_formula_units_Z            1
_cell_length_a                   14.2636(10)
_cell_length_b                   14.6822(9)
_cell_length_c                   14.8804(10)
_cell_measurement_reflns_used    6679
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      26.09
_cell_measurement_theta_min      2.35
_cell_volume                     2485.4(3)
_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      100.00
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.978
_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  0.0357
_diffrn_reflns_av_unetI/netI     0.0597
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            18052
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.150
_diffrn_reflns_theta_min         2.701
_exptl_absorpt_coefficient_mu    1.995
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.5535
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0975 before and 0.0418 after correction.
The Ratio of minimum to maximum transmission is 0.7427.
The \l/2 correction factor is 0.00150.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.638
_exptl_crystal_description       block
_exptl_crystal_F_000             1200
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.015
_refine_diff_density_min         -1.315
_refine_diff_density_rms         0.112
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     685
_refine_ls_number_reflns         9729
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0491
_refine_ls_R_factor_gt           0.0385
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0474P)^2^+1.3080P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0944
_refine_ls_wR_factor_ref         0.1000
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8115
_reflns_number_total             9729
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt03414g2.cif
_cod_data_source_block           10
_cod_database_code               7719021
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_max   0.754
_shelx_estimated_absorpt_t_min   0.691
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C15B) = Uanis(C17B)
Uanis(C16A) = Uanis(C18B)
Uanis(C19B) = Uanis(C14)
Uanis(C40B) = Uanis(C37B)
Uanis(C15B) = Uanis(C15A)
Uanis(C36B) = Uanis(C36A)
Uanis(C37B) = Uanis(C37A)
Uanis(C38B) = Uanis(C38A)
Uanis(C39B) = Uanis(C39A)
Uanis(C40B) = Uanis(C40A)
Uanis(C16A) = Uanis(C16B)
3. Others
 Fixed Sof: F40A(0.7) F36A(0.7) F37A(0.7) C36B(0.3) H36B(0.3) C37B(0.3)
 H37B(0.3) C38B(0.3) H38B(0.3) C39B(0.3) H39B(0.3) C40B(0.3) H40B(0.3)
 F38A(0.7) F15B(0.7) F39A(0.7) F19B(0.7) C15B(0.3) H15B(0.3) C16A(0.3)
 H16A(0.3) C17B(0.3) H17B(0.3) C18B(0.3) H18B(0.3) C19B(0.3) H19B(0.3)
 F18B(0.7) F17B(0.7) F16B(0.7) C36A(0.7) C40A(0.7) C39A(0.7) C38A(0.7)
 C37A(0.7) C15A(0.7) C19A(0.7) C16B(0.7) C18A(0.7) C17A(0.7)
4.a Aromatic/amide H refined with riding coordinates:
 C36B(H36B), C37B(H37B), C38B(H38B), C39B(H39B), C40B(H40B), C8(H8), C10(H10),
 C12(H12), C11(H11), C9(H9), C22(H22), C29(H29), C1(H1), C15B(H15B), C16A(H16A),
  C17B(H17B), C18B(H18B), C19B(H19B), C25(H25), C33(H33), C24(H24), C2(H2),
 C3(H3), C26(H26), C32(H32), C23(H23), C31(H31), C30(H30)
4.b Fitted hexagon refined as free rotating group:
 C35(C36B,C37B,C38B,C39B,C40B), C15B(C16A,C17B,C18B,C19B,C14)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              89081
_shelx_hkl_checksum              27584
_shelx_fab_checksum              15458
_olex2_submission_special_instructions 'No special instructions were received'