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_7719020
_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 H36 Eu2 F30 N4 O20 Zn2, 3(C2 H3 N)'
_chemical_formula_sum            'C100 H45 Eu2 F30 N7 O20 Zn2'
_chemical_formula_weight         2669.09
_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             2024-10-11
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2024-10-12 deposited with the CCDC.	2025-03-03 downloaded from the CCDC.
;
_cell_angle_alpha                63.754(4)
_cell_angle_beta                 86.131(6)
_cell_angle_gamma                78.080(5)
_cell_formula_units_Z            1
_cell_length_a                   13.496(3)
_cell_length_b                   14.461(3)
_cell_length_c                   14.786(3)
_cell_measurement_reflns_used    5340
_cell_measurement_temperature    150.00
_cell_measurement_theta_max      25.97
_cell_measurement_theta_min      2.45
_cell_volume                     2531.5(9)
_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      150.00
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_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  0.0598
_diffrn_reflns_av_unetI/netI     0.1006
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            15962
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        24.713
_diffrn_reflns_theta_max         24.713
_diffrn_reflns_theta_min         1.992
_exptl_absorpt_coefficient_mu    1.818
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.4797
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.1276 before and 0.0598 after correction.
The Ratio of minimum to maximum transmission is 0.6436.
The \l/2 correction factor is 0.00150.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.751
_exptl_crystal_description       block
_exptl_crystal_F_000             1310
_exptl_crystal_preparation       Luminescent
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.07
_refine_diff_density_max         2.146
_refine_diff_density_min         -1.532
_refine_diff_density_rms         0.161
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     750
_refine_ls_number_reflns         8505
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0899
_refine_ls_R_factor_gt           0.0569
_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^)+(0.0856P)^2^+2.9117P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1425
_refine_ls_wR_factor_ref         0.1644
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6233
_reflns_number_total             8505
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt03414g2.cif
_cod_data_source_block           1_a
_cod_original_cell_volume        2531.4(8)
_cod_database_code               7719020
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_max   0.883
_shelx_estimated_absorpt_t_min   0.811
_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(F34A) \\sim Ueq, Uanis(F35A) \\sim Ueq: with sigma of 0.1 and sigma for
terminal atoms of 0.2
Uanis(F35A) \\sim Ueq: with sigma of 0.05 and sigma for terminal atoms of 0.1
Uanis(C6) = Uanis(C7)
Uanis(F32A) = Uanis(F31A)
Uanis(F34A) = Uanis(F35A)
Uanis(C35B) = Uanis(C34B)
Uanis(C32B) = Uanis(C35B)
Uanis(C12B) = Uanis(C12A)
Uanis(C11B) = Uanis(C11A)
Uanis(C10B) = Uanis(C10A)
Uanis(C14B) = Uanis(C14A)
Uanis(C13B) = Uanis(C13A)
Uanis(C35A) = Uanis(C35B)
Uanis(C34A) = Uanis(C34B)
Uanis(C33B) = Uanis(C33A)
Uanis(C32B) = Uanis(C32A)
Uanis(C31B) = Uanis(C31A)
Uanis(C6S) = Uanis(C5S)
Uanis(F33A) = Uanis(C33A)
3. Others
 Fixed Sof: C35B(0.8) H35B(0.8) C31B(0.8) H31B(0.8) C11B(0.2) H11B(0.2)
 C12B(0.2) H12B(0.2) C13B(0.2) H13B(0.2) C14B(0.2) H14B(0.2) C10B(0.2)
 H10B(0.2) C34B(0.8) H34B(0.8) C32B(0.8) H32B(0.8) C33B(0.8) H33B(0.8)
 F31A(0.2) F35A(0.2) F34A(0.2) F33A(0.2) F32A(0.2) F14A(0.8) F13A(0.8)
 F12A(0.8) C35A(0.2) C31A(0.2) C32A(0.2) C33A(0.2) C34A(0.2) F10A(0.8)
 F11A(0.8) C10A(0.8) C11A(0.8) C12A(0.8) C13A(0.8) C14A(0.8) N4S(0.5) C5S(0.5)
 C6S(0.5) H6SA(0.5) H6SB(0.5) H6SC(0.5)
4.a Aromatic/amide H refined with riding coordinates:
 C35B(H35B), C31B(H31B), C11B(H11B), C12B(H12B), C13B(H13B), C14B(H14B),
 C10B(H10B), C40(H40), C36(H36), C34B(H34B), C41(H41), C37(H37), C38(H38),
 C7(H7), C43(H43), C45(H45), C32B(H32B), C44(H44), C33B(H33B), C6(H6), C3(H3),
 C5(H5), C4(H4)
4.b Fitted hexagon refined as free rotating group:
 C11B(C12B,C13B,C14B,C9,C10B), C35A(C30,C31A,C32A,C33A,C34A)
4.c Idealised Me refined as rotating group:
 C3S(H3SA,H3SB,H3SC), C6S(H6SA,H6SB,H6SC)
;
_shelx_res_checksum              16518
_shelx_hkl_checksum              10099
_olex2_submission_special_instructions 'No special instructions were received'