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_7127234
_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_moiety         'C68 H60 N12 Tb, C16 H36 N'
_chemical_formula_sum            'C84 H96 N13 Tb'
_chemical_formula_weight         1446.67
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2018-10-01
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-06-16 deposited with the CCDC.	2020-09-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 104.777(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.9131(7)
_cell_length_b                   23.0259(9)
_cell_length_c                   21.9427(10)
_cell_measurement_reflns_used    15939
_cell_measurement_temperature    100.1500
_cell_measurement_theta_max      27.4739
_cell_measurement_theta_min      2.9867
_cell_volume                     7285.6(6)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_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      100.1500
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.892
_diffrn_measurement_details
;
scan:
	Number of images: 360
	           Slice: -110.0000 - 70.0000
	     Image width: 0.5000
	        Exp time: 10.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 0.0000
	             XTD: 45.6880
	          2theta: -19.9037
scan:
	Number of images: 360
	           Slice: -110.0000 - 70.0000
	     Image width: 0.5000
	        Exp time: 10.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 90.0000
	             XTD: 45.6880
	          2theta: -19.9037
;
_diffrn_measurement_device
;
Saturn724+ (4x4 bin mode)
;
_diffrn_measurement_device_details
;
AFC10: Fixed Chi 2 circle
;
_diffrn_measurement_method       dtprofit.ref
_diffrn_orient_matrix_type       d*Trek
_diffrn_orient_matrix_UB_11      -0.0486
_diffrn_orient_matrix_UB_12      0.0488
_diffrn_orient_matrix_UB_13      -0.0010
_diffrn_orient_matrix_UB_21      0.0081
_diffrn_orient_matrix_UB_22      0.0072
_diffrn_orient_matrix_UB_23      -0.0418
_diffrn_orient_matrix_UB_31      -0.0394
_diffrn_orient_matrix_UB_32      -0.0225
_diffrn_orient_matrix_UB_33      -0.0116
_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  0.0891
_diffrn_reflns_av_unetI/netI     0.1194
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.892
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            64104
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.892
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.697
_diffrn_reflns_theta_min         1.920
_diffrn_source_current           40.0000
_diffrn_source_power             2.0000
_diffrn_source_voltage           50.0000
_exptl_absorpt_coefficient_mu    1.024
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8552
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.286
_exptl_crystal_description       plate
_exptl_crystal_F_000             2880
_refine_diff_density_max         5.081
_refine_diff_density_min         -4.934
_refine_diff_density_rms         0.177
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.185
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     917
_refine_ls_number_reflns         20186
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      1.186
_refine_ls_R_factor_all          0.1572
_refine_ls_R_factor_gt           0.1001
_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^)+79.4381P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1691
_refine_ls_wR_factor_ref         0.1875
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13112
_reflns_number_total             20186
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0cc04349d2.cif
_cod_data_source_block           TbPcOEP_TBA
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7127230--7127236.cif.
;
_cod_database_code               7127234
_shelxl_version_number           2014-3
_shelx_res_checksum              54451
_shelx_hkl_checksum              37383