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_7720236
_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 N7 O8 Sm, 1[C3H7NO]'
_chemical_formula_sum            'C57 H55 N8 O9 Sm'
_chemical_formula_weight         1146.44
_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                 96.4560(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   26.0812(9)
_cell_length_b                   14.3916(5)
_cell_length_c                   27.6124(9)
_cell_measurement_reflns_used    8314
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      28.12
_cell_measurement_theta_min      2.68
_cell_volume                     10298.6(6)
_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 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  0.0703
_diffrn_reflns_av_unetI/netI     0.0591
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            35455
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         1.619
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    1.207
_exptl_absorpt_correction_T_max  0.6478
_exptl_absorpt_correction_T_min  0.5273
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1526 before and 0.0667 after correction.
The Ratio of minimum to maximum transmission is 0.8140.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.479
_exptl_crystal_description       block
_exptl_crystal_F_000             4696
_exptl_crystal_size_max          0.119
_exptl_crystal_size_mid          0.108
_exptl_crystal_size_min          0.107
_refine_diff_density_max         1.018
_refine_diff_density_min         -1.649
_refine_diff_density_rms         0.121
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.310
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     619
_refine_ls_number_reflns         9069
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.311
_refine_ls_R_factor_all          0.0744
_refine_ls_R_factor_gt           0.0701
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+140.0230P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1440
_refine_ls_wR_factor_ref         0.1460
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8462
_reflns_number_total             9069
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt02746b2.cif
_cod_data_source_block           q
_cod_database_code               7720236
_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
 H4C-H1WA_$1
 2.2 with sigma of 0.02
 H1WA_$1-H4C
 2.2 with sigma of 0.01
 Sm1-H1WA \\sim Sm1-H1WB
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C38A) \\sim Ueq: with sigma of 0.003 and sigma for terminal atoms of 0.006
Uanis(C41) = Uanis(C42) = Uanis(C45) = Uanis(C43) = Uanis(C44) = Uanis(C46A) =
Uanis(C51A) = Uanis(C50A) = Uanis(C49A) = Uanis(C48A) = Uanis(C47A) = Uanis(C40)
Uanis(N5) = Uanis(N6) = Uanis(N6A) = Uanis(N5A)
Uanis(O5) = Uanis(O6A)
Uanis(C35) = Uanis(C36A) = Uanis(C37A) = Uanis(C37) = Uanis(C36) = Uanis(C35A)
Uanis(C38A) = Uanis(C38)
Uanis(C50) = Uanis(C46) = Uanis(C51) = Uanis(C47) = Uanis(C49) = Uanis(C48) =
Uanis(C45A) = Uanis(C42A) = Uanis(C40A) = Uanis(C41A) = Uanis(C43A) =
Uanis(C44A)
Uanis(O6) = Uanis(O5A)
4. Others
 Fixed Sof: O5(0.75) O6(0.75) C50(0.75) H50(0.75) N6(0.75) C36(0.75) N5(0.75)
 C46(0.75) C41(0.75) H41(0.75) C51(0.75) H51(0.75) C47(0.75) H47(0.75)
 C49(0.75) H49(0.75) C37(0.75) C35(0.75) C40(0.75) C39(0.75) C42(0.75)
 H42(0.75) C45(0.75) H45(0.75) C48(0.75) H48(0.75) C43(0.75) H43(0.75)
 C44(0.75) H44(0.75) C38(0.75) H38A(0.75) H38B(0.75) H38C(0.75) O5A(0.25)
 C39A(0.25) N5A(0.25) C45A(0.25) H45A(0.25) C38A(0.25) H38D(0.25) H38E(0.25)
 H38F(0.25) C36A(0.25) C42A(0.25) H42A(0.25) O6A(0.25) C40A(0.25) N6A(0.25)
 C46A(0.25) C51A(0.25) H51A(0.25) C50A(0.25) H50A(0.25) C49A(0.25) H49A(0.25)
 C48A(0.25) H48A(0.25) C47A(0.25) H47A(0.25) C37A(0.25) C35A(0.25) C41A(0.25)
 H41A(0.25) C43A(0.25) H43A(0.25) C44A(0.25) H44A(0.25)
5.a Free rotating group:
 O1W(H1WA,H1WB)
5.b Aromatic/amide H refined with riding coordinates:
 C14(H14), C17(H17), C13(H13), C15(H15), C7(H7), C52(H52), C27(H27), C50(H50),
 C24(H24), C34(H34), C8(H8), C11(H11), C28(H28), C31(H31), C41(H41), C51(H51),
 C47(H47), C30(H30), C16(H16), C9(H9), C10(H10), C26(H26), C32(H32), C49(H49),
 C33(H33), C25(H25), C42(H42), C45(H45), C48(H48), C43(H43), C44(H44),
 C45A(H45A), C42A(H42A), C51A(H51A), C50A(H50A), C49A(H49A), C48A(H48A),
 C47A(H47A), C41A(H41A), C43A(H43A), C44A(H44A)
5.c Fitted hexagon refined as free rotating group:
 C46A(C51A,C50A,C49A,C48A,C47A)
5.d Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C21(H21A,H21B,H21C), C54(H54A,H54B,H54C), C53(H53A,H53B,
 H53C), C38(H38A,H38B,H38C), C38A(H38D,H38E,H38F)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              39587
_shelx_fab_checksum              37304
_olex2_submission_special_instructions 'No special instructions were received'