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_7720517
_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         'C74 H34 Eu2 F20 N4 O14, 2(C2 H3 N)'
_chemical_formula_sum            'C78 H40 Eu2 F20 N6 O14'
_chemical_formula_weight         1969.08
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_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                 90.933(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.8897(6)
_cell_length_b                   21.7447(12)
_cell_length_c                   15.3415(8)
_cell_measurement_reflns_used    8470
_cell_measurement_temperature    150
_cell_measurement_theta_max      29.95
_cell_measurement_theta_min      2.30
_cell_volume                     3632.3(3)
_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
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_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  0.0566
_diffrn_reflns_av_unetI/netI     0.1057
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            38071
_diffrn_reflns_point_group_measured_fraction_full 0.961
_diffrn_reflns_point_group_measured_fraction_max 0.931
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.546
_diffrn_reflns_theta_min         1.873
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.835
_exptl_absorpt_correction_T_max  0.0998
_exptl_absorpt_correction_T_min  0.0658
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0785 before and 0.0681 after correction.
The Ratio of minimum to maximum transmission is 0.6593.
The \l/2 correction factor is 0.00150.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.800
_exptl_crystal_description       block
_exptl_crystal_F_000             1936
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.200
_refine_diff_density_min         -1.749
_refine_diff_density_rms         0.150
_refine_ls_abs_structure_details
;
 Flack x determined using 5878 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.015(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.845
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1071
_refine_ls_number_reflns         20697
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      0.867
_refine_ls_R_factor_all          0.0703
_refine_ls_R_factor_gt           0.0567
_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^)+(0.1000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1343
_refine_ls_wR_factor_ref         0.1486
_reflns_Friedel_coverage         0.825
_reflns_Friedel_fraction_full    0.921
_reflns_Friedel_fraction_max     0.863
_reflns_number_gt                17609
_reflns_number_total             20697
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt02665b2.cif
_cod_data_source_block           502
_cod_database_code               7720517
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_max   0.914
_shelx_estimated_absorpt_t_min   0.914
_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, All O(H,H) groups
2. Restrained distances
 Eu1-H1A \\sim Eu1-H1B
 with sigma of 0.02
 Eu2-H2A \\sim Eu2-H2B
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C3S) = Uanis(C4S)
Uanis(C1S) = Uanis(C2S)
4.a Riding coordinates:
 O2(H2A,H2B), O1(H1A,H1B)
4.b Aromatic/amide H refined with riding coordinates:
 C72(H72), C71(H71), C65(H65), C49(H49), C63(H63), C70(H70), C43(H43),
 C52(H52), C64(H64), C62(H62), C50(H50), C73(H73), C53(H53), C17(H17), C51(H51),
  C46(H46), C48(H48), C74(H74), C58(H58), C60(H60), C24(H24), C22(H22),
 C44(H44), C61(H61), C45(H45), C25(H25), C23(H23), C59(H59), C19(H19), C18(H18)
4.c Idealised Me refined as rotating group:
 C2S(H2SA,H2SB,H2SC), C4S(H4SA,H4SB,H4SC)
;
_shelx_res_checksum              19183
_olex2_submission_special_instructions 'No special instructions were received'