Why europium acylpyrazolonates are bad phosphors: lessons learned from the study of ionic and polymer complexes [MLnQ<sub>4</sub>], M = NEt<sub>4</sub><sup>+</sup>, Ag<sup/>.
Belousov, Yuriy A.; Polikovsky, Trofim A.; Metlin, Mikhail T.; Shikin, Daniil D.; Gontcharenko, Victoria E.; Lyssenko, Konstanin A.; Drozdov, Andrey A.; Korshunov, Vladislav M.; Taydakov, Ilya V.; Marchetti, Fabio; Pettinari, Claudio; Dalton transactions (Cambridge, England : 2003) 55 (2026) 3087–3100; doi:10.1039/d5dt02746b

data_7720238
_publ_section_title
;
 Why europium acylpyrazolonates are bad phosphors: lessons learned from
 the study of ionic and polymer complexes [MLnQ<sub>4</sub>], M =
 NEt<sub>4</sub><sup>+</sup>, Ag<sup/>.
;
_journal_issue                   7
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3087
_journal_page_last               3100
_journal_paper_doi               10.1039/d5dt02746b
_journal_volume                  55
_journal_year                    2026
_chemical_formula_moiety         'C54 H48 Eu N7 O8, 1[C3H7NO], 1[C2H6O]'
_chemical_formula_sum            'C59 H61 Eu N8 O10'
_chemical_formula_weight         1194.11
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2024-07-24
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2024-07-29 deposited with the CCDC.	2026-01-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.708(5)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   26.133(4)
_cell_length_b                   14.423(3)
_cell_length_c                   27.726(5)
_cell_measurement_reflns_used    2247
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      21.413
_cell_measurement_theta_min      2.252
_cell_volume                     10379(3)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100.00
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.1294
_diffrn_reflns_av_unetI/netI     0.1394
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            32435
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         1.569
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    1.279
_exptl_absorpt_correction_T_max  0.6478
_exptl_absorpt_correction_T_min  0.5100
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1472 before and 0.0766 after correction.
The Ratio of minimum to maximum transmission is 0.7873.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.528
_exptl_crystal_description       block
_exptl_crystal_F_000             4912
_exptl_crystal_size_max          0.106
_exptl_crystal_size_mid          0.105
_exptl_crystal_size_min          0.104
_refine_diff_density_max         0.975
_refine_diff_density_min         -1.361
_refine_diff_density_rms         0.159
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     639
_refine_ls_number_reflns         9131
_refine_ls_number_restraints     38
_refine_ls_restrained_S_all      1.082
_refine_ls_R_factor_all          0.1053
_refine_ls_R_factor_gt           0.0824
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+153.7879P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1860
_refine_ls_wR_factor_ref         0.2006
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6870
_reflns_number_total             9131
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt02746b2.cif
_cod_data_source_block           q_CCDC2
_cod_database_code               7720238
_shelx_shelxl_version_number     2018/3
_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
 C39-C40
 1.5 with sigma of 0.02
 Eu1-H1WA \\sim Eu1-H1WB
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(O5) \\sim Ueq, Uanis(O6) \\sim Ueq, Uanis(C35) \\sim Ueq: with sigma of
0.005 and sigma for terminal atoms of 0.01
Uanis(C43) \\sim Ueq, Uanis(C51) \\sim Ueq, Uanis(C44) \\sim Ueq: with sigma of
0.003 and sigma for terminal atoms of 0.006
4.a Riding coordinates:
 O1W(H1WA)
4.b Aromatic/amide H refined with riding coordinates:
 C14(H14), C52(H52), C24(H24), C13(H13), C50(H50), C27(H27), C26(H26),
 C15(H15), C17(H17), C25(H25), C7(H7), C28(H28), C41(H41), C11(H11), C34(H34),
 C9(H9), C33(H33), C8(H8), C51(H51), C10(H10), C16(H16), C49(H49), C47(H47),
 C32(H32), C30(H30), C31(H31), C45(H45), C48(H48), C42(H42), C44(H44), C43(H43)
4.c Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C54(H54A,H54B,H54C), C21(H21A,H21B,H21C), C53(H53A,H53B,
 H53C), C38(H38A,H38B,H38C)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              51771
_shelx_fab_checksum              43027
_olex2_submission_special_instructions 'No special instructions were received'