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_7720240
_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         'C68 H52 N8 O8 Sm, C8 H20 N, C2 H3 N'
_chemical_formula_sum            'C78 H75 N10 O8 Sm'
_chemical_formula_weight         1430.83
_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             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                 107.131(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   23.9119(19)
_cell_length_b                   14.8147(11)
_cell_length_c                   20.5360(15)
_cell_measurement_reflns_used    9921
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      27.951
_cell_measurement_theta_min      2.248
_cell_volume                     6952.1(9)
_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 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  0.1060
_diffrn_reflns_av_unetI/netI     0.0726
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            93929
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.352
_diffrn_reflns_theta_min         1.638
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.909
_exptl_absorpt_correction_T_max  0.6471
_exptl_absorpt_correction_T_min  0.5923
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.2132 before and 0.0686 after correction.
The Ratio of minimum to maximum transmission is 0.9153.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.367
_exptl_crystal_description       block
_exptl_crystal_F_000             2956
_exptl_crystal_size_max          0.103
_exptl_crystal_size_mid          0.102
_exptl_crystal_size_min          0.101
_refine_diff_density_max         0.834
_refine_diff_density_min         -0.767
_refine_diff_density_rms         0.099
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     883
_refine_ls_number_reflns         17353
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0639
_refine_ls_R_factor_gt           0.0416
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0359P)^2^+0.6932P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0912
_refine_ls_wR_factor_ref         0.0996
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12971
_reflns_number_total             17353
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt02746b2.cif
_cod_data_source_block           a_CCDC1
_cod_database_code               7720240
_shelx_shelxl_version_number     2018/3
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(N1S) \\sim Ueq, Uanis(C1S) \\sim Ueq: with sigma of 0.003 and sigma for
terminal atoms of 0.006
3.a Secondary CH2 refined with riding coordinates:
 C71(H71A,H71B), C69(H69A,H69B), C75(H75A,H75B), C73(H73A,H73B)
3.b Aromatic/amide H refined with riding coordinates:
 C68(H68), C13(H13), C64(H64), C45(H45), C14(H14), C47(H47), C11(H11),
 C67(H67), C65(H65), C51(H51), C49(H49), C17(H17), C58(H58), C44(H44), C50(H50),
  C24(H24), C48(H48), C7(H7), C59(H59), C62(H62), C8(H8), C16(H16), C30(H30),
 C66(H66), C34(H34), C15(H15), C28(H28), C43(H43), C9(H9), C31(H31), C41(H41),
 C26(H26), C60(H60), C25(H25), C27(H27), C61(H61), C42(H42), C10(H10), C33(H33),
  C32(H32)
3.c Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C72(H72A,H72B,H72C), C76(H76A,H76B,H76C), C38(H38A,H38B,
 H38C), C55(H55A,H55B,H55C), C74(H74A,H74B,H74C), C70(H70A,H70B,H70C), C2S(H2SA,
 H2SB,H2SC), C21(H21A,H21B,H21C)
;
_shelx_res_checksum              11903
_olex2_submission_special_instructions 'No special instructions were received'