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_7230466
_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)/C6H6;
_chemical_formula_sum            'C125 H53 Dy N5 Ni Sc2'
_chemical_formula_weight         1935.85
_chemical_name_common            ;DySc2N@Ih(7)-C80/Ni(OEP)/2(C6H6);
_chemical_name_systematic        'DySc2N@Ih(7)-C80/Ni(OEP in C2/c'
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2017-11-26 deposited with the CCDC.
2018-04-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.46(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   25.190(5)
_cell_length_b                   15.050(3)
_cell_length_c                   39.490(8)
_cell_measurement_reflns_used    110455
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      32.520
_cell_measurement_theta_min      1.306
_cell_volume                     14903(5)
_computing_cell_refinement       XDS
_computing_data_collection       XDS
_computing_data_reduction        XDS
_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 0.990
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measurement_device_type  MAR225CCD
_diffrn_measurement_method       'phi scan'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.896
_diffrn_reflns_av_R_equivalents  0.0930
_diffrn_reflns_av_unetI/netI     0.0559
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.959
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       50
_diffrn_reflns_limit_l_min       -50
_diffrn_reflns_number            110455
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.959
_diffrn_reflns_theta_full        32.520
_diffrn_reflns_theta_max         35.592
_diffrn_reflns_theta_min         1.306
_diffrn_source                   'BESSY BL MX-14.3'
_exptl_absorpt_coefficient_mu    2.688
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.726
_exptl_crystal_description       block
_exptl_crystal_F_000             7792
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_refine_diff_density_max         3.104
_refine_diff_density_min         -1.594
_refine_diff_density_rms         0.253
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.114
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1239
_refine_ls_number_reflns         16413
_refine_ls_number_restraints     1210
_refine_ls_restrained_S_all      1.230
_refine_ls_R_factor_all          0.1702
_refine_ls_R_factor_gt           0.1131
_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^)+(0.1903P)^2^+287.8477P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3181
_refine_ls_wR_factor_ref         0.3667
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9234
_reflns_number_total             16413
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8cp01608a2.cif
_cod_data_source_block           shelx
_cod_depositor_comments
'Adding full bibliography for 7230466--7230467.cif.'
_cod_database_code               7230466
_shelx_shelxl_version_number     2016/6
_shelx_res_checksum              64713