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_4129435
_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         'C87 H16, C7 H8'
_chemical_formula_sum            'C94 H24'
_chemical_formula_weight         1153.13
_chemical_name_common            DPP-C70
_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
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014
_cell_angle_alpha                89.815(3)
_cell_angle_beta                 72.809(3)
_cell_angle_gamma                87.714(3)
_cell_formula_units_Z            2
_cell_length_a                   10.5060(5)
_cell_length_b                   15.3390(7)
_cell_length_c                   15.3994(7)
_cell_measurement_reflns_used    9824
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      39.70
_cell_measurement_theta_min      2.21
_cell_volume                     2368.79(19)
_computing_cell_refinement       'SAINT (Bruker, 2013)'
_computing_data_collection       'Apex2 (Bruker, 2013)'
_computing_data_reduction        'SAINT (Bruker, 2013)'
_computing_publication_material  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Bruker ApexII'
_diffrn_measurement_method       \w
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.7749
_diffrn_reflns_av_R_equivalents  0.0462
_diffrn_reflns_av_unetI/netI     0.0656
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            35076
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        27.706
_diffrn_reflns_theta_max         33.791
_diffrn_reflns_theta_min         2.083
_diffrn_source                   'ALS, Beamline 11.3.1'
_exptl_absorpt_coefficient_mu    0.109
_exptl_absorpt_correction_T_max  0.7466
_exptl_absorpt_correction_T_min  0.6223
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2012)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.617
_exptl_crystal_description       plate
_exptl_crystal_F_000             1176
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.010
_refine_diff_density_max         0.433
_refine_diff_density_min         -0.282
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     848
_refine_ls_number_reflns         14361
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.1050
_refine_ls_R_factor_gt           0.0666
_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^)+(0.0975P)^2^+1.1256P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1738
_refine_ls_wR_factor_ref         0.1955
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9358
_reflns_number_total             14361
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja5b03768_si_004.cif
_cod_data_source_block           kbg116
_cod_database_code               4129435
_shelx_estimated_absorpt_t_min   0.985
_shelx_estimated_absorpt_t_max   0.999
_shelxl_version_number           2014-3
_shelx_res_checksum              71507
_shelx_hkl_checksum              75111