Magnetization relaxation in the single-ion magnet DySc<sub>2</sub>N@C<sub>80</sub>: quantum tunneling, magnetic dilution, and unconventional temperature dependence.
Krylov, D. S.; Liu, F.; Brandenburg, A.; Spree, L.; Bon, V.; Kaskel, S.; Wolter, A. U. B.; Büchner, B; Avdoshenko, S. M.; Popov, A. A.; Physical chemistry chemical physics : PCCP 20 (2018) 11656–11672; doi:10.1039/c8cp01608a

data_7230467
_publ_section_title
;
 Magnetization relaxation in the single-ion magnet
 DySc<sub>2</sub>N@C<sub>80</sub>: quantum tunneling, magnetic dilution,
 and unconventional temperature dependence.
;
_journal_issue                   17
_journal_name_full               'Physical chemistry chemical physics : PCCP'
_journal_page_first              11656
_journal_page_last               11672
_journal_paper_doi               10.1039/c8cp01608a
_journal_volume                  20
_journal_year                    2018
_chemical_formula_moiety         ;DySc2NC80/Ni(OEP)/Toluene/Benzene;
_chemical_formula_sum            'C129.29 H58.28 Dy N5 Ni Sc2'
_chemical_formula_weight         1992.64
_chemical_name_common
;
DySc2N@Ih(7)-C80/Ni(OEP)/1.28Toluene/0.72Benzene
;
_chemical_name_systematic        DySc2N@Ih(7)-C80/Ni(OEP)-P-1
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2017-11-27 deposited with the CCDC.
2018-04-10 downloaded from the CCDC.
;
_cell_angle_alpha                83.73(3)
_cell_angle_beta                 84.16(3)
_cell_angle_gamma                60.60(3)
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_cell_length_b                   14.680(3)
_cell_length_c                   20.280(4)
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_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.598
_cell_measurement_theta_min      1.058
_cell_volume                     3750.6(17)
_computing_cell_refinement       XDS
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_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.774
_diffrn_measured_fraction_theta_max 0.652
_diffrn_measurement_device_type  MAR225CCD
_diffrn_measurement_method       'phi scan'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.896
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_diffrn_reflns_av_unetI/netI     0.0676
_diffrn_reflns_Laue_measured_fraction_full 0.774
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_diffrn_reflns_limit_k_min       -19
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_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            24599
_diffrn_reflns_point_group_measured_fraction_full 0.774
_diffrn_reflns_point_group_measured_fraction_max 0.652
_diffrn_reflns_theta_full        32.520
_diffrn_reflns_theta_max         37.133
_diffrn_reflns_theta_min         2.333
_diffrn_source                   'BESSY BL MX-14.3'
_exptl_absorpt_coefficient_mu    2.674
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.764
_exptl_crystal_description       block
_exptl_crystal_F_000             2010
_exptl_crystal_size_max          0.2
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_exptl_crystal_size_min          0.1
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_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         12527
_refine_ls_number_restraints     1038
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.1579
_refine_ls_R_factor_gt           0.1548
_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^)+(0.1948P)^2^+183.8349P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4272
_refine_ls_wR_factor_ref         0.4295
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12023
_reflns_number_total             12527
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8cp01608a2.cif
_cod_data_source_block           shelx_CCDC1
_cod_depositor_comments
'Adding full bibliography for 7230466--7230467.cif.'
_cod_original_cell_volume        3750.6(16)
_cod_database_code               7230467
_shelx_shelxl_version_number     2016/6
_shelx_res_checksum              50508