Cocrystals of Li<sup>+</sup> encapsulated fullerenes and Tb(iii) double-decker single molecule magnet in a quasi-kagome lattice.
Iwami, Hikaru; Xing, Junfei; Nakanishi, Ryo; Horii, Yoji; Katoh, Keiichi; Breedlove, Brian K.; Kawachi, Kazuhiko; Kasama, Yasuhiko; Kwon, Eunsang; Yamashita, Masahiro; Chemical communications (Cambridge, England) 56 (2020) 12785–12788; doi:10.1039/d0cc04349d

data_7127236
_publ_section_title
;
 Cocrystals of Li<sup>+</sup> encapsulated fullerenes and Tb(iii)
 double-decker single molecule magnet in a quasi-kagome lattice.
;
_journal_issue                   84
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              12785
_journal_page_last               12788
_journal_paper_doi               10.1039/d0cc04349d
_journal_volume                  56
_journal_year                    2020
_chemical_formula_sum            'C162 H90 F6 N18 P Tb1.5'
_chemical_formula_weight         2671.86
_space_group_crystal_system      orthorhombic
_space_group_IT_number           36
_space_group_name_Hall           'C 2c -2'
_space_group_name_H-M_alt        'C m c 21'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/4
_audit_update_record
;
2020-06-17 deposited with the CCDC.	2020-09-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   26.9958(6)
_cell_length_b                   42.7901(7)
_cell_length_c                   23.1133(6)
_cell_measurement_reflns_used    40022
_cell_measurement_temperature    100
_cell_measurement_theta_max      30.4310
_cell_measurement_theta_min      1.8190
_cell_volume                     26699.4(10)
_computing_molecular_graphics
'Yadokari-XG 2009 (Wakita Nemoto et al., 2009)'
_computing_publication_material
'Yadokari-XG 2009 (Wakita,Nemoto et al., 2009)'
_computing_structure_refinement  'SHELXL-2016/4 (Sheldrick, 2016)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  '"Saturn724+ (4x4 bin mode)"'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1001
_diffrn_reflns_av_unetI/netI     0.1024
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       55
_diffrn_reflns_limit_k_min       -55
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            108162
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.500
_diffrn_reflns_theta_min         1.840
_exptl_absorpt_coefficient_mu    0.872
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.40190
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.329
_exptl_crystal_description       block
_exptl_crystal_F_000             10836
_refine_diff_density_max         10.713
_refine_diff_density_min         -1.850
_refine_diff_density_rms         0.196
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.31(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1868
_refine_ls_number_reflns         30507
_refine_ls_number_restraints     963
_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          0.1415
_refine_ls_R_factor_gt           0.1035
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2520
_refine_ls_wR_factor_ref         0.2842
_reflns_Friedel_coverage         0.951
_reflns_Friedel_fraction_full    0.991
_reflns_Friedel_fraction_max     0.978
_reflns_number_gt                20882
_reflns_number_total             30507
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0cc04349d2.cif
_cod_data_source_block           TbPcOEP_Li@C60_PF6
_cod_depositor_comments
'Adding full bibliography for 7127230--7127236.cif.'
_cod_original_formula_sum        'C162 H90 F6 N18 P Tb1.50'
_cod_database_code               7127236
_shelx_shelxl_version_number     2016/4
_shelx_res_checksum              54597
_shelx_hkl_checksum              59330
_shelx_fab_checksum              7532