Novel Stable Ytterbium Acetylacetonate-Quinaldinate Complexes as Single-Molecule Magnets and Surprisingly Efficient Luminophores
Gavrikov, Andrey Vyacheslavovich; Ilyukhin, Andrey; Taydakov, Ilya V.; Metlin, Mikhail T.; Datskevitch, Nikolay; Buzoverov, Mikhail E.; Babeshkin, Konstantin Andreevich; Efimov, N. N.; Dalton Transactions  (2023) –; doi:10.1039/D3DT03253A

data_7714422
_publ_section_title
;
 Novel Stable Ytterbium Acetylacetonate-Quinaldinate Complexes as
 Single-Molecule Magnets and Surprisingly Efficient Luminophores
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D3DT03253A
_journal_year                    2023
_chemical_formula_moiety         '2(C32 H28 N3 O6 Yb), 3(C2 H6 O)'
_chemical_formula_sum            'C35 H37 N3 O7.5 Yb'
_chemical_formula_weight         792.71
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.5
_audit_creation_date             2022-11-23T11:05:17-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2023-09-04 deposited with the CCDC.	2023-11-06 downloaded from the CCDC.
;
_cell_angle_alpha                101.6180(10)
_cell_angle_beta                 92.0670(10)
_cell_angle_gamma                118.4930(10)
_cell_formula_units_Z            4
_cell_length_a                   11.9925(4)
_cell_length_b                   12.1587(4)
_cell_length_c                   26.1155(8)
_cell_measurement_reflns_used    9880
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      33.07
_cell_measurement_theta_min      2.66
_cell_volume                     3239.33(19)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-2018 (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.954
_diffrn_measurement_device_type  'Bruker AXS D8 VENTURE PHOTON III C14 IuS 3.0'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0284
_diffrn_reflns_av_unetI/netI     0.0268
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.954
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            97701
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.954
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.159
_diffrn_reflns_theta_min         2.057
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.942
_exptl_absorpt_correction_T_max  0.7465
_exptl_absorpt_correction_T_min  0.6129
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.625
_exptl_crystal_description       block
_exptl_crystal_F_000             1592
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.85
_refine_diff_density_min         -0.954
_refine_diff_density_rms         0.09
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     849
_refine_ls_number_reflns         23599
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.0297
_refine_ls_R_factor_gt           0.0226
_refine_ls_shift/su_max          0.014
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
w=1/[\s^2^(Fo^2^)+(0.0200P)^2^+2.0000P] where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0478
_refine_ls_wR_factor_ref         0.0498
_reflns_Friedel_coverage         0
_reflns_number_gt                20736
_reflns_number_total             23599
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3dt03253a2.cif
_cod_data_source_block           2_1
_cod_original_cell_volume        3239.33(18)
_cod_original_formula_sum        'C35 H37 N3 O7.50 Yb'
_cod_database_code               7714422
_shelx_estimated_absorpt_t_min   0.591
_shelx_estimated_absorpt_t_max   0.891
_shelx_res_checksum              22606