Luminescence thermometry in a Dy<sub>4</sub> single molecule magnet.
Corredoira-Vázquez, Julio; González-Barreira, Cristina; Fondo, Matilde; García-Deibe, Ana M; Sanmartín-Matalobos, Jesús; Hernández-Rodríguez, Miguel A; Carlos, Luís D; Dalton transactions (Cambridge, England : 2003)  (2022) –; doi:10.1039/d2dt02250h

data_7711361
_publ_section_title
;
 Luminescence thermometry in a Dy<sub>4</sub> single molecule magnet.
;
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_paper_doi               10.1039/d2dt02250h
_journal_year                    2022
_chemical_formula_moiety         'C66 H84 Dy4 N8 O18, C H4 O'
_chemical_formula_sum            'C67 H88 Dy4 N8 O19'
_chemical_formula_weight         1959.45
_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   mixed
_audit_creation_method           SHELXL-2018/1
_audit_update_record
;
2022-07-05 deposited with the CCDC.	2022-09-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 105.691(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   16.2186(15)
_cell_length_b                   13.5792(10)
_cell_length_c                   17.0915(15)
_cell_measurement_reflns_used    1845
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      52.219
_cell_measurement_theta_min      4.93
_cell_volume                     3623.9(5)
_computing_cell_refinement       'APEX3: Bruker AXS Inc. (2019) v2019.1-0'
_computing_data_collection       'APEX3: Bruker AXS Inc. (2019) v2019.1-0'
_computing_molecular_graphics    'WinGX 2018.3 (Farrugia,2012)'
_computing_publication_material  'WinGX 2018.3 (Farrugia,2012)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT-2018/1 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8 VENTURE PHOTON III-14'
_diffrn_measurement_method       'omega and phi'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1037
_diffrn_reflns_av_unetI/netI     0.0526
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            74882
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         2.466
_diffrn_source                   'microfocus sealed tube'
_exptl_absorpt_coefficient_mu    4.150
_exptl_absorpt_correction_T_max  0.7422
_exptl_absorpt_correction_T_min  0.6918
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS-2016/2, (Bruker, 2106)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.796
_exptl_crystal_description       prism
_exptl_crystal_F_000             1924
_exptl_crystal_preparation       'Magnetic properties,Luminescent'
_exptl_crystal_size_max          0.090
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.050
_refine_diff_density_max         1.970
_refine_diff_density_min         -0.858
_refine_diff_density_rms         0.165
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     445
_refine_ls_number_reflns         7400
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.0646
_refine_ls_R_factor_gt           0.0410
_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^)+(0.0197P)^2^+17.5409P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0729
_refine_ls_wR_factor_ref         0.0823
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5768
_reflns_number_total             7400
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2dt02250h2.cif
_cod_data_source_block           shelx
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7711361
_shelx_shelxl_version_number     2018/1
_shelx_estimated_absorpt_t_min   0.706
_shelx_estimated_absorpt_t_max   0.819
_exptl_absorpt_special_details
;
Additional spherical absorption correction applied with mu*r =  0.2000
 3lambda correction factor = 0.00150
;
_shelx_res_checksum              59885
_shelx_hkl_checksum              83347