Mixed dysprosium-lanthanide nitride clusterfullerenes DyM<sub>2</sub>N@C<sub>80</sub>-I<sub>h</sub> and Dy<sub>2</sub>MN@C<sub>80</sub>-I<sub>h</sub> (M = Gd, Er, Tm, and Lu): synthesis, molecular structure, and quantum motion of the endohedral nitrogen atom.
Schlesier, C.; Liu, F.; Dubrovin, V.; Spree, L.; Büchner, B; Avdoshenko, S. M.; Popov, A. A.; Nanoscale 11 (2019) 13139–13153; doi:10.1039/c9nr03593a

data_1551410
_publ_section_title
;
 Mixed dysprosium-lanthanide nitride clusterfullerenes
 DyM<sub>2</sub>N@C<sub>80</sub>-I<sub>h</sub> and
 Dy<sub>2</sub>MN@C<sub>80</sub>-I<sub>h</sub> (M = Gd, Er, Tm, and Lu):
 synthesis, molecular structure, and quantum motion of the endohedral
 nitrogen atom.
;
_journal_issue                   27
_journal_name_full               Nanoscale
_journal_page_first              13139
_journal_page_last               13153
_journal_paper_doi               10.1039/c9nr03593a
_journal_volume                  11
_journal_year                    2019
_chemical_formula_moiety         ;DyEr2N@C80/NiOEP/2C6H6;
_chemical_formula_sum            'C128 H56 Dy Er2 Ho0 N5 Ni'
_chemical_formula_weight         2219.50
_chemical_name_common            ;DyEr2N@Ih(7)-C80/NiOEP/2C6H6;
_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-2018/1
_audit_update_record
;
2019-03-25 deposited with the CCDC.    2019-06-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.16(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   25.170(5)
_cell_length_b                   15.030(3)
_cell_length_c                   39.410(8)
_cell_measurement_reflns_used    96914
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.575
_cell_measurement_theta_min      1.058
_cell_volume                     14849(5)
_computing_cell_refinement       XDS
_computing_data_collection       XDS
_computing_data_reduction        XDS
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.885
_diffrn_measured_fraction_theta_max 0.868
_diffrn_measurement_device_type  MAR225CCD
_diffrn_measurement_method       'phi scan'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.89429
_diffrn_reflns_av_R_equivalents  0.1252
_diffrn_reflns_av_unetI/netI     0.0630
_diffrn_reflns_Laue_measured_fraction_full 0.885
_diffrn_reflns_Laue_measured_fraction_max 0.868
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_number            96914
_diffrn_reflns_point_group_measured_fraction_full 0.885
_diffrn_reflns_point_group_measured_fraction_max 0.868
_diffrn_reflns_theta_full        32.451
_diffrn_reflns_theta_max         34.476
_diffrn_reflns_theta_min         2.063
_diffrn_source                   'BESSY BL MX-14.3'
_exptl_absorpt_coefficient_mu    6.367
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.986
_exptl_crystal_description       block
_exptl_crystal_F_000             8712
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_refine_diff_density_max         2.547
_refine_diff_density_min         -3.956
_refine_diff_density_rms         0.285
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1262
_refine_ls_number_reflns         13710
_refine_ls_number_restraints     1224
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.1440
_refine_ls_R_factor_gt           0.1104
_refine_ls_shift/su_max          1.522
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0794P)^2^+1897.3413P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2608
_refine_ls_wR_factor_ref         0.2825
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9685
_reflns_number_total             13710
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9nr03593a2.cif
_cod_data_source_block           dyer2n@c80
_cod_depositor_comments
'Adding full bibliography for 1551410--1551411.cif.'
_cod_database_code               1551410
_shelx_shelxl_version_number     2018/1
_shelx_res_checksum              68044