Effect of combining 1-naphthoate and pentafluorobenzoate anions in Eu(III) compounds on their structure and photoluminescent properties.
Levina, Anastasia A.; Shmelev, Maxim A.; Lalov, Andrey V.; Chistyakov, Aleksandr S.; Voronina, Julia K.; Varaksina, Evgeniya A.; Taydakov, Ilya V.; Sidorov, Alexey A.; Eremenko, Igor L.; Dalton transactions (Cambridge, England : 2003) 55 (2026) 1417–1435; doi:10.1039/d5dt02665b

data_7720521
_publ_section_title
;
 Effect of combining 1-naphthoate and pentafluorobenzoate anions in
 Eu(III) compounds on their structure and photoluminescent properties.
;
_journal_issue                   3
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1417
_journal_page_last               1435
_journal_paper_doi               10.1039/d5dt02665b
_journal_volume                  55
_journal_year                    2026
_chemical_formula_moiety         'C70 H30 Eu2 F20 N4 O12, 2(C2 H3 N)'
_chemical_formula_sum            'C74 H36 Eu2 F20 N6 O12'
_chemical_formula_weight         1885.01
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2025-06-30
_audit_creation_method
;
Olex2 1.5
(compiled 2025.05.31 svn.r86d253d1 for OlexSys, GUI svn.r7254)
;
_audit_update_record
;
2025-07-05 deposited with the CCDC.	2025-12-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 112.573(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   13.4490(8)
_cell_length_b                   17.2769(10)
_cell_length_c                   16.4477(11)
_cell_measurement_reflns_used    9954
_cell_measurement_temperature    150.00
_cell_measurement_theta_max      72.17
_cell_measurement_theta_min      3.56
_cell_volume                     3529.0(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      150.00
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.1258
_diffrn_reflns_av_unetI/netI     0.0804
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            36270
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.239
_diffrn_reflns_theta_min         3.559
_exptl_absorpt_coefficient_mu    13.677
_exptl_absorpt_correction_T_max  0.1141
_exptl_absorpt_correction_T_min  0.0104
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.1776 before and 0.1119 after correction.
The Ratio of minimum to maximum transmission is 0.0911.
The \l/2 correction factor is 0.00150.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.774
_exptl_crystal_description       needle
_exptl_crystal_F_000             1848
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.005
_refine_diff_density_min         -1.670
_refine_diff_density_rms         0.121
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     509
_refine_ls_number_reflns         6440
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0750
_refine_ls_R_factor_gt           0.0668
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1257P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1857
_refine_ls_wR_factor_ref         0.1939
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5423
_reflns_number_total             6440
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt02665b2.cif
_cod_data_source_block           201
_cod_database_code               7720521
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_max   0.684
_shelx_estimated_absorpt_t_min   0.342
_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(C1S) = Uanis(C2S)
3.a Aromatic/amide H refined with riding coordinates:
 C34(H34), C35(H35), C26(H26), C18(H18), C29(H29), C32(H32), C27(H27),
 C20(H20), C33(H33), C19(H19), C28(H28), C21(H21), C25(H25), C23(H23), C24(H24)
3.b Idealised Me refined as rotating group:
 C2S(H2SA,H2SB,H2SC)
;
_shelx_res_checksum              45861
_olex2_submission_special_instructions 'No special instructions were received'