Record-high thermal barrier of the relaxation of magnetization in the nitride clusterfullerene Dy2ScN@C80-Ih
Krylov, Denis; Liu, Fupin; Avdoshenko, Stanislav; Spree, Lukas; Weise, Bruno; Waske, Anja; Wolter, A.; Buechner, Bernd; Popov, Alexey A.; Chem. Commun.  (2017) –; doi:10.1039/C7CC03580B

data_7120284
_publ_section_title
;
 Record-high thermal barrier of the relaxation of magnetization in the
 nitride clusterfullerene Dy2ScN@C80-Ih
;
_journal_name_full               'Chem. Commun.'
_journal_paper_doi               10.1039/C7CC03580B
_journal_year                    2017
_chemical_formula_moiety         ;Dy2ScNC80/2(C6H6);
_chemical_formula_sum            'C128 H56 Dy2 N5 Ni Sc'
_chemical_formula_weight         2092.44
_chemical_name_common            ;Dy2ScN@Ih(7)-C80/Ni(OEP)/2(C6H6);
_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
;
2017-04-30 deposited with the CCDC.
2017-06-15 downloaded from the CCDC.
;
_cell_angle_alpha                81.08(3)
_cell_angle_beta                 74.46(3)
_cell_angle_gamma                86.41(3)
_cell_formula_units_Z            2
_cell_length_a                   14.700(3)
_cell_length_b                   15.380(3)
_cell_length_c                   17.710(4)
_cell_measurement_reflns_used    54506
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.575
_cell_measurement_theta_min      1.058
_cell_volume                     3810.0(15)
_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 0.898
_diffrn_measured_fraction_theta_max 0.880
_diffrn_measurement_device_type  MAR225CCD
_diffrn_measurement_method       'phi scan'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.896
_diffrn_reflns_av_R_equivalents  0.0744
_diffrn_reflns_av_unetI/netI     0.0611
_diffrn_reflns_Laue_measured_fraction_full 0.898
_diffrn_reflns_Laue_measured_fraction_max 0.880
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            54349
_diffrn_reflns_point_group_measured_fraction_full 0.898
_diffrn_reflns_point_group_measured_fraction_max 0.880
_diffrn_reflns_theta_full        32.520
_diffrn_reflns_theta_max         34.546
_diffrn_reflns_theta_min         1.690
_diffrn_source                   'BESSY BL MX-14.3'
_exptl_absorpt_coefficient_mu    4.206
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.824
_exptl_crystal_description       block
_exptl_crystal_F_000             2080
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         6.495
_refine_diff_density_min         -3.006
_refine_diff_density_rms         0.219
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1238
_refine_ls_number_reflns         14242
_refine_ls_number_restraints     1152
_refine_ls_restrained_S_all      1.113
_refine_ls_R_factor_all          0.0992
_refine_ls_R_factor_gt           0.0923
_refine_ls_shift/su_max          15.000
_refine_ls_shift/su_mean         0.029
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1239P)^2^+57.4517P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2369
_refine_ls_wR_factor_ref         0.2458
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12882
_reflns_number_total             14242
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7cc03580b2.cif
_cod_data_source_block           shelx
_cod_database_code               7120284
_shelx_shelxl_version_number     2016/6
_shelx_res_checksum              19220