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_7127231
_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            'C69 H62 Cl8 N12 Sb Tb'
_chemical_formula_weight         1623.57
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
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_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/4
_audit_update_record
;
2020-06-16 deposited with the CCDC.	2020-09-14 downloaded from the CCDC.
;
_cell_angle_alpha                108.8830(10)
_cell_angle_beta                 104.2230(10)
_cell_angle_gamma                91.5740(10)
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_cell_length_b                   15.3447(2)
_cell_length_c                   18.9271(4)
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_cell_measurement_temperature    100
_cell_measurement_theta_max      30.9270
_cell_measurement_theta_min      2.1230
_cell_volume                     3466.69(11)
_computing_cell_refinement       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
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'Yadokari-XG 2009 (Wakita Nemoto et al., 2009)'
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'Yadokari-XG 2009 (Wakita,Nemoto et al., 2009)'
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_diffrn_measured_fraction_theta_max 0.826
_diffrn_measurement_device_type
'dtrek-CrysAlisPro-abstract goniometer imported rigaku-d*trek images'
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_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_R_equivalents  0.0277
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_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -20
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_diffrn_reflns_limit_l_min       -24
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_diffrn_reflns_point_group_measured_fraction_full 0.959
_diffrn_reflns_point_group_measured_fraction_max 0.826
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_diffrn_reflns_theta_max         30.802
_diffrn_reflns_theta_min         2.127
_diffrn_source                   'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    1.760
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.79686
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.555
_exptl_crystal_description       block
_exptl_crystal_F_000             1624
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.041
_refine_diff_density_min         -1.955
_refine_diff_density_rms         0.099
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_matrix_type           full
_refine_ls_number_parameters     828
_refine_ls_number_reflns         17930
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.0336
_refine_ls_R_factor_gt           0.0321
_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^)+(0.0526P)^2^+3.8416P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0875
_refine_ls_wR_factor_ref         0.0887
_reflns_Friedel_coverage         0.000
_reflns_number_gt                17000
_reflns_number_total             17930
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0cc04349d2.cif
_cod_data_source_block           TbPcOEP_SbCl6
_cod_depositor_comments
'Adding full bibliography for 7127230--7127236.cif.'
_cod_original_cell_volume        3466.69(10)
_cod_database_code               7127231
_shelx_shelxl_version_number     2016/4
_shelx_res_checksum              13789
_shelx_hkl_checksum              53354
_shelx_fab_checksum              31723