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_7719022
_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 H66 Eu2 N4 O20 Zn2'
_chemical_formula_sum            'C94 H66 Eu2 N4 O20 Zn2'
_chemical_formula_weight         2006.16
_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
_atom_sites_solution_primary     dual
_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                107.083(5)
_cell_angle_beta                 111.257(5)
_cell_angle_gamma                98.010(7)
_cell_formula_units_Z            1
_cell_length_a                   11.9014(13)
_cell_length_b                   13.4139(15)
_cell_length_c                   14.6057(15)
_cell_measurement_reflns_used    9863
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      73.23
_cell_measurement_theta_min      3.50
_cell_volume                     1996.5(4)
_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 0.968
_diffrn_measured_fraction_theta_max 0.966
_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  0.0942
_diffrn_reflns_av_unetI/netI     0.0961
_diffrn_reflns_Laue_measured_fraction_full 0.968
_diffrn_reflns_Laue_measured_fraction_max 0.966
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            17827
_diffrn_reflns_point_group_measured_fraction_full 0.968
_diffrn_reflns_point_group_measured_fraction_max 0.966
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.246
_diffrn_reflns_theta_min         3.499
_diffrn_source_current           1.1
_diffrn_source_power             0.05500000000000001
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    12.414
_exptl_absorpt_correction_T_max  0.1047
_exptl_absorpt_correction_T_min  0.0058
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.1677 before and 0.0962 after correction.
The Ratio of minimum to maximum transmission is 0.0554.
The \l/2 correction factor is 0.00150.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.669
_exptl_crystal_description       block
_exptl_crystal_F_000             1004
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         2.343
_refine_diff_density_min         -1.864
_refine_diff_density_rms         0.205
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     550
_refine_ls_number_reflns         7058
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0837
_refine_ls_R_factor_gt           0.0782
_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^)+(0.1491P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1990
_refine_ls_wR_factor_ref         0.2067
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6239
_reflns_number_total             7058
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt03414g2.cif
_cod_data_source_block           130
_cod_database_code               7719022
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_max   0.370
_shelx_estimated_absorpt_t_min   0.317
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C38(H38), C3(H3), C6(H6), C7(H7), C10(H10), C41(H41), C17(H17), C36(H36),
 C19(H19), C40(H40), C44(H44), C43(H43), C14(H14), C31(H31), C24(H24), C32(H32),
  C27(H27), C12(H12), C13(H13), C37(H37), C45(H45), C18(H18), C5(H5), C26(H26),
 C34(H34), C4(H4), C28(H28), C20(H20), C21(H21), C33(H33), C35(H35), C25(H25),
 C11(H11)
;
_shelx_res_checksum              73802
_shelx_hkl_checksum              44555
_olex2_submission_special_instructions 'No special instructions were received'