Tethered bisadducts of C60 and C70 with addends on a common hexagonal face and a 12-membered hole in the fullerene cage.
Cerón, Maira R; Izquierdo, Marta; Aghabali, Amineh; Valdez, Juan A.; Ghiassi, Kamran B.; Olmstead, Marilyn M.; Balch, Alan L.; Wudl, Fred; Echegoyen, Luis; Journal of the American Chemical Society 137 (2015) 7502–7508; doi:10.1021/jacs.5b03768

data_4129433
_publ_section_title
;
 Tethered bisadducts of C60 and C70 with addends on a common hexagonal
 face and a 12-membered hole in the fullerene cage.
;
_journal_issue                   23
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              7502
_journal_page_last               7508
_journal_paper_doi               10.1021/jacs.5b03768
_journal_volume                  137
_journal_year                    2015
_chemical_formula_moiety         'C77 H16, (C7 H8)'
_chemical_formula_sum            'C84 H24'
_chemical_formula_weight         1033.03
_chemical_name_common            'Compound 2^.^ toluene'
_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     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 93.53(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.468(2)
_cell_length_b                   28.029(6)
_cell_length_c                   14.653(3)
_cell_measurement_reflns_used    2053
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      68.371
_cell_measurement_theta_min      4.508
_cell_volume                     4291.1(15)
_computing_cell_refinement       'SAINT (Bruker, 2013)'
_computing_data_collection       'Apex2 (Bruker, 2013)'
_computing_data_reduction        'SAINT (Bruker, 2013)'
_computing_publication_material  'SHELXL-2014 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_diffrn_ambient_temperature      90(2)
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker Apex DUO'
_diffrn_measurement_method       \w
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1001
_diffrn_reflns_av_unetI/netI     0.0836
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            34040
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        30.000
_diffrn_reflns_theta_max         68.527
_diffrn_reflns_theta_min         3.408
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.705
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.5940
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2013)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.599
_exptl_crystal_description       block
_exptl_crystal_F_000             2112
_exptl_crystal_size_max          0.179
_exptl_crystal_size_mid          0.121
_exptl_crystal_size_min          0.062
_refine_diff_density_max         0.351
_refine_diff_density_min         -0.272
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     758
_refine_ls_number_reflns         7790
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.0872
_refine_ls_R_factor_gt           0.0583
_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^)+(0.0888P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1455
_refine_ls_wR_factor_ref         0.1673
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5362
_reflns_number_total             7790
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja5b03768_si_002.cif
_cod_data_source_block           aa36
_cod_original_cell_volume        4291.3(15)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4129433
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.884
_shelx_estimated_absorpt_t_max   0.958
_shelx_res_checksum              22933
_shelx_hkl_checksum              68206