Dy<sub>2</sub>@C<sub>79</sub>N: a new member of dimetalloazafullerenes with strong single molecular magnetism.
Wang, Yuanyuan; Xiong, Jin; Su, Jie; Hu, Ziqi; Ma, Fang; Sun, Rong; Tan, Xueyou; Sun, Hao-Ling; Wang, Bing-Wu; Shi, Zujin; Gao, Song; Nanoscale 12 (2020) 11130–11135; doi:10.1039/d0nr02519d

data_1558024
_publ_section_title
;
 Dy<sub>2</sub>@C<sub>79</sub>N: a new member of dimetalloazafullerenes
 with strong single molecular magnetism.
;
_journal_issue                   20
_journal_name_full               Nanoscale
_journal_page_first              11130
_journal_page_last               11135
_journal_paper_doi               10.1039/d0nr02519d
_journal_volume                  12
_journal_year                    2020
_chemical_formula_sum            'C126 H53 Dy2 N4 Ni S2'
_chemical_formula_weight         2070.55
_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   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2019-10-27 deposited with the CCDC.	2020-05-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 106.5990(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.7314(2)
_cell_length_b                   17.0501(2)
_cell_length_c                   26.7696(4)
_cell_measurement_reflns_used    47853
_cell_measurement_temperature    180.00(11)
_cell_measurement_theta_max      29.4960
_cell_measurement_theta_min      2.0770
_cell_volume                     7755.79(18)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      180.00(11)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0249
_diffrn_reflns_av_unetI/netI     0.0151
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            110404
_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         27.485
_diffrn_reflns_theta_min         1.987
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    2.269
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.78420
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.29a (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.773
_exptl_crystal_description       block
_exptl_crystal_F_000             4116
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.15
_refine_diff_density_max         2.345
_refine_diff_density_min         -1.416
_refine_diff_density_rms         0.121
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1310
_refine_ls_number_reflns         17758
_refine_ls_number_restraints     900
_refine_ls_restrained_S_all      1.343
_refine_ls_R_factor_all          0.1147
_refine_ls_R_factor_gt           0.1029
_refine_ls_shift/su_max          0.015
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0500P)^2^+47.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2171
_refine_ls_wR_factor_ref         0.2242
_reflns_Friedel_coverage         0.000
_reflns_number_gt                15107
_reflns_number_total             17758
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0nr02519d2.cif
_cod_data_source_block           3
_cod_depositor_comments          'Adding full bibliography for 1558024.cif.'
_cod_original_cell_volume        7755.78(18)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1558024
_shelx_shelxl_version_number     2014/7