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_7127235
_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            'C64 H30 B0.5 F2 N6 Tb0.5'
_chemical_formula_weight         1005.85
_space_group_crystal_system      monoclinic
_space_group_IT_number           11
_space_group_name_Hall           '-P 2yb'
_space_group_name_H-M_alt        'P 1 21/m 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2020-06-16 deposited with the CCDC.	2020-09-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 104.999(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.1885(5)
_cell_length_b                   21.4887(6)
_cell_length_c                   19.0990(6)
_cell_measurement_reflns_used    29170
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.7590
_cell_measurement_theta_min      1.9350
_cell_volume                     6021.2(3)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.908
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w   -110.00  70.00   0.50    5.00    --  -20.00  45.00   0.00  360
  2  \w   -110.00  70.00   0.50    5.00    --  -20.00  45.00  90.00  360
;
_diffrn_measurement_device
;
Saturn724+ (4x4 bin mode)
;
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0050243000
_diffrn_orient_matrix_UB_12      -0.0240811000
_diffrn_orient_matrix_UB_13      -0.0261765000
_diffrn_orient_matrix_UB_21      -0.0107817000
_diffrn_orient_matrix_UB_22      0.0224450000
_diffrn_orient_matrix_UB_23      -0.0281840000
_diffrn_orient_matrix_UB_31      0.0468815000
_diffrn_orient_matrix_UB_32      0.0025851000
_diffrn_orient_matrix_UB_33      0.0010444000
_diffrn_radiation_detector       CCD
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0581
_diffrn_reflns_av_unetI/netI     0.0673
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.908
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            53582
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.908
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.703
_diffrn_reflns_theta_min         1.534
_diffrn_source_current           40.0000
_diffrn_source_power             2.0000
_diffrn_source_voltage           50.0000
_exptl_absorpt_coefficient_mu    0.643
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.41785
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.110
_exptl_crystal_description       block
_exptl_crystal_F_000             2036
_refine_diff_density_max         1.313
_refine_diff_density_min         -1.522
_refine_diff_density_rms         0.107
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     762
_refine_ls_number_reflns         17395
_refine_ls_number_restraints     418
_refine_ls_restrained_S_all      1.087
_refine_ls_R_factor_all          0.0834
_refine_ls_R_factor_gt           0.0649
_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^)+(0.0921P)^2^+6.7103P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1669
_refine_ls_wR_factor_ref         0.1749
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13771
_reflns_number_total             17395
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0cc04349d2.cif
_cod_data_source_block           TbPcOEP_Li@C60_BF4
_cod_depositor_comments
'Adding full bibliography for 7127230--7127236.cif.'
_cod_original_sg_symbol_H-M      'P 21/m'
_cod_database_code               7127235
_platon_squeeze_void_probe_radius 1.20
_shelxl_version_number           2014-3
_shelx_res_checksum              53070
_shelx_hkl_checksum              96512
_shelx_fab_checksum              93810