Tetranuclear lanthanide-based silsesquioxanes: towards a combination of a slow relaxation of the magnetization and a luminescent thermometry
Félix, Gautier; Sene, Saad; Kulakova, Alena; Bilyachenko, Alexey N.; Khrustalev, Victor N.; Shubina, Elena S.; Guari, Yannick; Larionova, Joulia; RSC Advances 13 (2023) 26302–26312; doi:10.1039/D3RA04901A

data_7247324
_publ_section_title
;
 Tetranuclear lanthanide-based silsesquioxanes: towards a combination of a
 slow relaxation of the magnetization and a luminescent thermometry
;
_journal_issue                   37
_journal_name_full               'RSC Advances'
_journal_page_first              26302
_journal_page_last               26312
_journal_paper_doi               10.1039/D3RA04901A
_journal_volume                  13
_journal_year                    2023
_chemical_formula_moiety         'C56 H58 Eu N8 O36 Si8 Tb Y2, 2(C8 H20 N)'
_chemical_formula_sum            'C72 H98 Eu N10 O36 Si8 Tb Y2'
_chemical_formula_weight         2393.05
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     difmap
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2023-02-08 deposited with the CCDC.	2023-08-29 downloaded from the CCDC.
;
_cell_angle_alpha                67.2399(15)
_cell_angle_beta                 82.6403(13)
_cell_angle_gamma                86.2713(13)
_cell_formula_units_Z            1
_cell_length_a                   12.8840(2)
_cell_length_b                   13.9471(2)
_cell_length_c                   15.3005(2)
_cell_measurement_reflns_used    26876
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      34.3
_cell_measurement_theta_min      2.2
_cell_volume                     2514.08(7)
_computing_cell_refinement       'CrysAlisPro 1.171.41.117a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.117a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.117a (Rigaku OD, 2021)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2015)'
_computing_publication_material  'SHELXTL (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.885
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1160
_diffrn_reflns_av_unetI/netI     0.1300
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.885
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            66219
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.885
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         35.386
_diffrn_reflns_theta_min         2.190
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    2.631
_exptl_absorpt_correction_T_max  0.844
_exptl_absorpt_correction_T_min  0.752
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.117a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.581
_exptl_crystal_description       prism
_exptl_crystal_F_000             1206
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.06
_refine_diff_density_max         2.758
_refine_diff_density_min         -2.895
_refine_diff_density_rms         0.230
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     544
_refine_ls_number_reflns         20143
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.1274
_refine_ls_R_factor_gt           0.0883
_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^)+(0.01P)^2^+15P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1886
_refine_ls_wR_factor_ref         0.2038
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12723
_reflns_number_total             20143
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3ra04901a2.cif
_cod_data_source_block           3
_cod_database_code               7247324
_shelx_estimated_absorpt_t_min   0.798
_shelx_estimated_absorpt_t_max   0.858
_platon_squeeze_void_probe_radius 1.20
_shelxl_version_number           2013-4
_shelx_res_checksum              33617
_shelx_fab_checksum              54255