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_7243793
_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
'C56 H58 Eu2 N8 O36 Si8 Tb2, 2(C8 H20 N), 4(C2 H3 N)'
_chemical_formula_sum            'C80 H110 Eu2 N14 O36 Si8 Tb2'
_chemical_formula_weight         2690.34
_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                67.9840(10)
_cell_angle_beta                 85.3300(10)
_cell_angle_gamma                80.1090(10)
_cell_formula_units_Z            1
_cell_length_a                   13.2636(7)
_cell_length_b                   13.3247(7)
_cell_length_c                   16.0584(8)
_cell_measurement_reflns_used    9960
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      32.58
_cell_measurement_theta_min      2.84
_cell_volume                     2591.5(2)
_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 0.987
_diffrn_measured_fraction_theta_max 0.992
_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  0.0303
_diffrn_reflns_av_unetI/netI     0.0293
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            62092
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.597
_diffrn_reflns_theta_min         2.837
_exptl_absorpt_coefficient_mu    2.721
_exptl_absorpt_correction_T_max  0.752
_exptl_absorpt_correction_T_min  0.660
_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    1.724
_exptl_crystal_description       prism
_exptl_crystal_F_000             1344
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.775
_refine_diff_density_min         -1.496
_refine_diff_density_rms         0.110
_refine_ls_extinction_coef       0.00034(3)
_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   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     667
_refine_ls_number_reflns         18745
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0304
_refine_ls_R_factor_gt           0.0275
_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^)+(0.0154P)^2^+5.4453P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0655
_refine_ls_wR_factor_ref         0.0671
_reflns_Friedel_coverage         0.000
_reflns_number_gt                17234
_reflns_number_total             18745
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1ra06755a2.cif
_cod_data_source_block           2
_cod_original_cell_volume        2591.6(2)
_cod_database_code               7243793
_shelx_estimated_absorpt_t_min   0.686
_shelx_estimated_absorpt_t_max   0.773
_shelxl_version_number           2013-4
_shelx_res_checksum              56867