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_7243898
_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
'C35.67 H22.67 Eu F6 N2 O6 S2.67, 0.33(C), 0.33(S)'
_chemical_formula_sum            'C36 H23 Eu F6 N2 O6 S3'
_chemical_formula_weight         941.70
_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             2021-01-29
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2021-04-30 deposited with the CCDC.	2021-10-25 downloaded from the CCDC.
;
_cell_angle_alpha                90.152(4)
_cell_angle_beta                 94.059(3)
_cell_angle_gamma                102.044(3)
_cell_formula_units_Z            2
_cell_length_a                   9.4489(7)
_cell_length_b                   13.2007(11)
_cell_length_c                   14.8576(11)
_cell_measurement_reflns_used    3417
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      30.37
_cell_measurement_theta_min      2.43
_cell_volume                     1807.6(2)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_diffrn_ambient_temperature      150.0
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0689
_diffrn_reflns_av_unetI/netI     0.1282
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            16459
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.877
_diffrn_reflns_theta_min         1.374
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.988
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6330
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1295 before and 0.0486 after correction.
The Ratio of minimum to maximum transmission is 0.8484.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.730
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             932
_exptl_crystal_preparation       Luminescent
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.482
_refine_diff_density_min         -1.910
_refine_diff_density_rms         0.173
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     494
_refine_ls_number_reflns         8489
_refine_ls_number_restraints     21
_refine_ls_restrained_S_all      1.178
_refine_ls_R_factor_all          0.0968
_refine_ls_R_factor_gt           0.0640
_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^)+(0.0487P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1188
_refine_ls_wR_factor_ref         0.1310
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6035
_reflns_number_total             8489
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1cp02951g2.cif
_cod_data_source_block           eup_CCDC1
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'multi scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_database_code               7243898
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_max   0.961
_shelx_estimated_absorpt_t_min   0.857
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 S3-C20 = S3-C22
 1.7 with sigma of 0.02
 S3A-C20 = S3A-C23
 1.7 with sigma of 0.02
 C21-C22 = C21A-C23
 1.46 with sigma of 0.01
 C20-C21 = C20-C21A
 1.44 with sigma of 0.01
 C22-C23
 1.35 with sigma of 0.01
 C20-C22 = C20-C23
 2.4 with sigma of 0.02
 C21-S3 = C21A-S3A
 2.6 with sigma of 0.02
 C21-C23 = C21A-C22
 2.35 with sigma of 0.02
 S3-C22 = S3A-C23
 2.5 with sigma of 0.02
3. Restrained planarity
 C20, C21, C22, C23, S3
 with sigma of 0.01
 C20, C21A, C22, C23, S3A
 with sigma of 0.01
4. Uiso/Uaniso restraints and constraints
Uanis(C21) = Uanis(C21A)
Uanis(S3) = Uanis(S3A)
5. Others
 Sof(C21A)=Sof(S3A)=1-FVAR(1)
 Sof(C21)=Sof(H21)=Sof(S3)=FVAR(1)
6.a Ternary CH refined with riding coordinates:
 C8(H8), C16(H16), C24(H24)
6.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C5(H5), C6(H6), C7(H7), C10(H10), C13(H13), C14(H14), C15(H15),
 C18(H18), C21(H21), C22(H22), C23(H23), C25(H25), C26(H26), C27(H27), C30(H30),
  C31(H31), C32(H32), C35(H35), C36(H36)
;
_shelx_res_checksum              9996
_olex2_submission_special_instructions 'No special instructions were received'