Tuning the luminescence efficiency by perfluorination of side chains in Eu3+ complexes with β-diketones of the thiophene series
Varaksina, Evgeniya A.; Kiskin, Mikhail A.; Lyssenko, Konstantin A.; Puntus, Lada N.; Korshunov, Vladislav M.; Silva, Gustavo S.; Freire, Ricardo O.; Taydakov, Ilya V.; Physical Chemistry Chemical Physics  (2021) –; doi:10.1039/D1CP02951G

data_7243899
_publ_section_title
;
 Tuning the luminescence efficiency by perfluorination of side chains in
 Eu3+ complexes with \b-diketones of the thiophene series
;
_journal_name_full               'Physical Chemistry Chemical Physics'
_journal_paper_doi               10.1039/D1CP02951G
_journal_year                    2021
_chemical_formula_moiety         'C42 H20 Eu F21 N2 O6 S3'
_chemical_formula_sum            'C42 H20 Eu F21 N2 O6 S3'
_chemical_formula_weight         1295.74
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-06-07 deposited with the CCDC.	2021-10-25 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   20.6112(6)
_cell_length_b                   17.9832(5)
_cell_length_c                   25.1758(8)
_cell_measurement_reflns_used    8932
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      28.2
_cell_measurement_theta_min      2.25
_cell_volume                     9331.5(5)
_computing_cell_refinement       'SAINT (Bruker, 2019)'
_computing_data_collection       '<i>APEX3</i> (Bruker, 2019)'
_computing_data_reduction        'SAINT (Bruker, 2019)'
_computing_molecular_graphics
'SHELXTL (Sheldrick, Acta Cryst., 2008, A64, 112-122)'
_computing_publication_material
'SHELXTL (Sheldrick, Acta Cryst., 2008, A64, 112-122)'
_computing_structure_refinement
'SHELXL-2018 (Sheldrick, Acta Cryst., 2015, C71, 3-8)'
_computing_structure_solution
'SHELXT, SHELXS-2013 (Sheldrick, Acta Cryst., 2015, A71, 3-8)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker D8 Quest with Photon III detector'
_diffrn_measurement_method       '\f and \w shutterless scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0368
_diffrn_reflns_av_unetI/netI     0.0209
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            78170
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.499
_diffrn_reflns_theta_min         1.976
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    1.612
_exptl_absorpt_correction_T_max  0.658
_exptl_absorpt_correction_T_min  0.495
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.845
_exptl_crystal_description       block
_exptl_crystal_F_000             5072
_exptl_crystal_preparation       Luminescent
_exptl_crystal_size_max          0.372
_exptl_crystal_size_mid          0.314
_exptl_crystal_size_min          0.158
_refine_diff_density_max         2.020
_refine_diff_density_min         -1.503
_refine_diff_density_rms         0.131
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.100
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     743
_refine_ls_number_reflns         10719
_refine_ls_number_restraints     128
_refine_ls_restrained_S_all      1.100
_refine_ls_R_factor_all          0.0778
_refine_ls_R_factor_gt           0.0704
_refine_ls_shift/su_max          0.035
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0524P)^2^+78.8996P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1583
_refine_ls_wR_factor_ref         0.1631
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9531
_reflns_number_total             10719
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            d1cp02951g2.cif
_cod_data_source_block           b_a
_cod_database_code               7243899
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.585
_shelx_estimated_absorpt_t_max   0.785
_shelx_res_checksum              25883