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_4129434
_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 O2), 2.5(C S2)'
_chemical_formula_sum            'C79.5 H16 O2 S5'
_chemical_formula_weight         1163.22
_chemical_name_common            'Compound3^.^2.5 carbon disulfide'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                78.592(3)
_cell_angle_beta                 88.599(3)
_cell_angle_gamma                83.382(3)
_cell_formula_units_Z            2
_cell_length_a                   10.1396(6)
_cell_length_b                   12.5178(8)
_cell_length_c                   18.4844(11)
_cell_measurement_reflns_used    45037
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      36.14
_cell_measurement_theta_min      1.815
_cell_volume                     2284.5(2)
_computing_cell_refinement       'SAINT (Bruker, 2013)'
_computing_data_collection       'Apex2 (Bruker, 2014)'
_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 0.966
_diffrn_measured_fraction_theta_max 0.966
_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  0.0417
_diffrn_reflns_av_unetI/netI     0.0270
_diffrn_reflns_Laue_measured_fraction_full 0.966
_diffrn_reflns_Laue_measured_fraction_max 0.966
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            45032
_diffrn_reflns_point_group_measured_fraction_full 0.966
_diffrn_reflns_point_group_measured_fraction_max 0.966
_diffrn_reflns_theta_full        66.594
_diffrn_reflns_theta_max         66.594
_diffrn_reflns_theta_min         3.625
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    2.855
_exptl_absorpt_correction_T_max  0.897
_exptl_absorpt_correction_T_min  0.514
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2014)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.691
_exptl_crystal_description       plate
_exptl_crystal_F_000             1178
_exptl_crystal_size_max          0.269
_exptl_crystal_size_mid          0.079
_exptl_crystal_size_min          0.039
_refine_diff_density_max         0.489
_refine_diff_density_min         -1.468
_refine_diff_density_rms         0.112
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     781
_refine_ls_number_reflns         7781
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0740
_refine_ls_R_factor_gt           0.0672
_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^)+(0.1385P)^2^+4.3815P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2039
_refine_ls_wR_factor_ref         0.2120
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6744
_reflns_number_total             7781
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja5b03768_si_003.cif
_cod_data_source_block           aa88b
_cod_original_formula_sum        'C79.50 H16 O2 S5'
_cod_database_code               4129434
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.514
_shelx_estimated_absorpt_t_max   0.897
_shelx_res_checksum              72746
_shelx_hkl_checksum              35862