Covalency <i>versus</i> magnetic axiality in Nd molecular magnets: Nd-photoluminescence, strong ligand-field, and unprecedented nephelauxetic effect in fullerenes NdM<sub>2</sub>N@C<sub>80</sub> (M = Sc, Lu, Y).
Yang, Wei; Rosenkranz, Marco; Velkos, Georgios; Ziegs, Frank; Dubrovin, Vasilii; Schiemenz, Sandra; Spree, Lukas; de Souza Barbosa, Matheus Felipe; Guillemard, Charles; Valvidares, Manuel; Büchner, Bernd; Liu, Fupin; Avdoshenko, Stanislav M.; Popov, Alexey A.; Chemical science 15 (2024) 2141–2157; doi:10.1039/d3sc05146c

data_1570588
_publ_section_title
;
 Covalency <i>versus</i> magnetic axiality in Nd molecular magnets:
 Nd-photoluminescence, strong ligand-field, and unprecedented
 nephelauxetic effect in fullerenes NdM<sub>2</sub>N@C<sub>80</sub> (M =
 Sc, Lu, Y).
;
_journal_issue                   6
_journal_name_full               'Chemical science'
_journal_page_first              2141
_journal_page_last               2157
_journal_paper_doi               10.1039/d3sc05146c
_journal_volume                  15
_journal_year                    2024
_chemical_formula_moiety         ;NdSc2N@C80/NiOEP/2Benzene;
_chemical_formula_sum            'C128 H56 N5 Nd Ni Sc2'
_chemical_formula_weight         1956.64
_chemical_name_common            ;NdSc2N@Ih(7)-C80/NiOEP/Benzene;
_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'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-08-04 deposited with the CCDC.	2023-12-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.44(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   25.300(5)
_cell_length_b                   14.980(3)
_cell_length_c                   39.470(8)
_cell_measurement_reflns_used    124892
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      37.176
_cell_measurement_theta_min      1.205
_cell_volume                     14892(5)
_computing_cell_refinement       XDS
_computing_data_collection       XDS
_computing_data_reduction        XDS
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.922
_diffrn_measured_fraction_theta_max 0.783
_diffrn_measurement_device_type  PILATUS
_diffrn_measurement_method       'phi scan'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.82656
_diffrn_reflns_av_R_equivalents  0.0409
_diffrn_reflns_av_unetI/netI     0.0240
_diffrn_reflns_Laue_measured_fraction_full 0.922
_diffrn_reflns_Laue_measured_fraction_max 0.783
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       49
_diffrn_reflns_limit_l_min       -50
_diffrn_reflns_number            124892
_diffrn_reflns_point_group_measured_fraction_full 0.922
_diffrn_reflns_point_group_measured_fraction_max 0.783
_diffrn_reflns_theta_full        29.731
_diffrn_reflns_theta_max         37.176
_diffrn_reflns_theta_min         1.205
_diffrn_source                   'BESSY BL MX-14.2'
_exptl_absorpt_coefficient_mu    1.768
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.745
_exptl_crystal_description       block
_exptl_crystal_F_000             7912
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.070
_refine_diff_density_max         1.443
_refine_diff_density_min         -2.325
_refine_diff_density_rms         0.132
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1242
_refine_ls_number_reflns         19096
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0466
_refine_ls_R_factor_gt           0.0457
_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^)+(0.0820P)^2^+46.1871P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1325
_refine_ls_wR_factor_ref         0.1360
_reflns_Friedel_coverage         0.000
_reflns_number_gt                18607
_reflns_number_total             19096
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3sc05146c2.cif
_cod_data_source_block           ndsc2n@c80
_cod_depositor_comments          'Adding full bibliography for 1570588.cif.'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               1570588
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.872
_shelx_estimated_absorpt_t_max   0.886
_shelx_res_checksum              98005