A luminescent single-molecule magnet of dimetallofullerene with cage-dependent properties.
Nie, Mingzhe; Yang, Le; Zhao, Chong; Meng, Haibing; Feng, Lai; Jin, Peng; Wang, Chunru; Wang, Taishan; Nanoscale 11 (2019) 18612–18618; doi:10.1039/c9nr05255k

data_1552331
_publ_section_title
;
 A luminescent single-molecule magnet of dimetallofullerene with
 cage-dependent properties.
;
_journal_issue                   40
_journal_name_full               Nanoscale
_journal_page_first              18612
_journal_page_last               18618
_journal_paper_doi               10.1039/c9nr05255k
_journal_volume                  11
_journal_year                    2019
_chemical_formula_moiety         'DyEr C82, Ni N4 C36 H44, C7H8'
_chemical_formula_sum            'C125 H52 Dy Er N4 Ni'
_chemical_formula_weight         1998.17
_chemical_name_common            DyEr@C82/NiOEP/C7H8
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2019-08-09 deposited with the CCDC.    2019-09-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 97.136(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   25.2129(4)
_cell_length_b                   14.9535(3)
_cell_length_c                   20.2524(5)
_cell_measurement_reflns_used    20566
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      29.1080
_cell_measurement_theta_min      3.4910
_cell_volume                     7576.4(3)
_computing_cell_refinement       'CrysAlisPro 1.171.39.45i (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.45i (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.45i (Rigaku OD, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.906
_diffrn_measurement_device_type  'XtaLAB AFC10 (RCD3): fixed-chi single'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0284
_diffrn_reflns_av_unetI/netI     0.0264
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.906
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            56339
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.906
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.667
_diffrn_reflns_theta_min         3.519
_diffrn_source                   'four-circle diffractometer'
_exptl_absorpt_coefficient_mu    2.387
_exptl_absorpt_correction_T_max  0.733
_exptl_absorpt_correction_T_min  0.592
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.752
_exptl_crystal_description       block
_exptl_crystal_F_000             3968
_exptl_crystal_size_max          0.224
_exptl_crystal_size_mid          0.214
_exptl_crystal_size_min          0.130
_refine_diff_density_max         2.409
_refine_diff_density_min         -0.971
_refine_diff_density_rms         0.124
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1097
_refine_ls_number_reflns         10993
_refine_ls_number_restraints     1755
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.1053
_refine_ls_R_factor_gt           0.0917
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1794P)^2^+25.6622P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2588
_refine_ls_wR_factor_ref         0.2717
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9004
_reflns_number_total             10993
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9nr05255k2.cif
_cod_data_source_block           shelx
_cod_depositor_comments          'Adding full bibliography for 1552331.cif.'
_cod_database_code               1552331
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_min   0.617
_shelx_estimated_absorpt_t_max   0.747
_shelx_res_checksum              78319
_shelx_fab_checksum              44083