Azabuckybowl-Based Molecular Tweezers as C<sub>60</sub> and C<sub>70</sub> Receptors.
Takeda, Motoki; Hiroto, Satoru; Yokoi, Hiroki; Lee, Sangsu; Kim, Dongho; Shinokubo, Hiroshi; Journal of the American Chemical Society 140 (2018) 6336–6342; doi:10.1021/jacs.8b02327

data_4132195
_publ_section_title
;
 Azabuckybowl-Based Molecular Tweezers as C<sub>60</sub> and
 C<sub>70</sub> Receptors.
;
_journal_issue                   20
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              6336
_journal_page_last               6342
_journal_paper_doi               10.1021/jacs.8b02327
_journal_volume                  140
_journal_year                    2018
_chemical_formula_sum            'C205 H124 N2'
_chemical_formula_weight         2615.05
_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
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 102.678(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.0834(3)
_cell_length_b                   38.2825(7)
_cell_length_c                   26.7591(6)
_cell_measurement_reflns_used    23812
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      28.6030
_cell_measurement_theta_min      1.7620
_cell_volume                     13075.9(5)
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      93(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type
'dtrek-CrysAlisPro-abstract goniometer imported rigaku-d*trek images'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0486
_diffrn_reflns_av_unetI/netI     0.0482
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       45
_diffrn_reflns_limit_k_min       -45
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            90038
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         1.648
_diffrn_source                   'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.076
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.82252
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'dark brown'
_exptl_crystal_density_diffrn    1.328
_exptl_crystal_description       needle
_exptl_crystal_F_000             5472
_exptl_crystal_size_max          0.429
_exptl_crystal_size_mid          0.071
_exptl_crystal_size_min          0.052
_refine_diff_density_max         0.792
_refine_diff_density_min         -0.523
_refine_diff_density_rms         0.101
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1962
_refine_ls_number_reflns         23016
_refine_ls_number_restraints     417
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.1610
_refine_ls_R_factor_gt           0.1082
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1793P)^2^+17.8819P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2875
_refine_ls_wR_factor_ref         0.3416
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13884
_reflns_number_total             23016
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja8b02327_si_003.cif
_cod_data_source_block           v171220_2_a
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4132195
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              85843
_shelx_hkl_checksum              59974