Temperature sensing in Tb3+/Eu3±based tetranuclear silsesquioxane cages with tunable emission
Nigoghossian, Karina; Kulakova, Alena N.; Félix, Gautier; Khrustalev, Victor N.; Shubina, Elena S.; Long, Jérôme; Guari, Yannick; Sene, Saad; Carlos, Luís D.; Bilyachenko, Alexey N.; Larionova, Joulia; RSC Advances 11 (2021) 34735–34741; doi:10.1039/D1RA06755A

data_7243792
_publ_section_title
;
 Temperature sensing in Tb3+/Eu3+-based tetranuclear silsesquioxane cages
 with tunable emission
;
_journal_issue                   55
_journal_name_full               'RSC Advances'
_journal_page_first              34735
_journal_page_last               34741
_journal_paper_doi               10.1039/D1RA06755A
_journal_volume                  11
_journal_year                    2021
_chemical_formula_moiety
'C54 H61 Eu N4 O33 Si8 Tb3, C8 H20 N, 4(C2 H6 O)'
_chemical_formula_sum            'C70 H105 Eu N5 O37 Si8 Tb3'
_chemical_formula_weight         2462.07
_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
;
2021-07-05 deposited with the CCDC.	2021-10-18 downloaded from the CCDC.
;
_cell_angle_alpha                92.2809(5)
_cell_angle_beta                 116.6814(4)
_cell_angle_gamma                113.6368(4)
_cell_formula_units_Z            1
_cell_length_a                   13.9398(2)
_cell_length_b                   14.0767(2)
_cell_length_c                   14.8978(2)
_cell_measurement_reflns_used    9855
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      32.57
_cell_measurement_theta_min      2.57
_cell_volume                     2305.01(6)
_computing_cell_refinement       'SAINT (Bruker, 2013)'
_computing_data_collection       'APEX3 (Bruker, 2018)'
_computing_data_reduction        'SAINT (Bruker, 2013)'
_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 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker D8 QUEST PHOTON-III CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0354
_diffrn_reflns_av_unetI/netI     0.0272
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            80320
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.586
_diffrn_reflns_theta_min         2.571
_exptl_absorpt_coefficient_mu    3.135
_exptl_absorpt_correction_T_max  0.923
_exptl_absorpt_correction_T_min  0.854
_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    1.774
_exptl_crystal_description       prism
_exptl_crystal_F_000             1226
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.196
_refine_diff_density_min         -1.059
_refine_diff_density_rms         0.099
_refine_ls_extinction_coef       0.00039(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     642
_refine_ls_number_reflns         16754
_refine_ls_number_restraints     14
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0287
_refine_ls_R_factor_gt           0.0204
_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^)+(0.0176P)^2^+1.1179P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0419
_refine_ls_wR_factor_ref         0.0443
_reflns_Friedel_coverage         0.000
_reflns_number_gt                14285
_reflns_number_total             16754
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1ra06755a2.cif
_cod_data_source_block           1
_cod_database_code               7243792
_shelx_estimated_absorpt_t_min   0.834
_shelx_estimated_absorpt_t_max   0.940
_shelxl_version_number           2013-4
_shelx_res_checksum              46611