Silver(I)-Mediated Modification, Dimerization, and Polymerization of an Open-Cage Fullerene.
Aghabali, Amineh; Jun, Sharon; Olmstead, Marilyn M.; Balch, Alan L.; Journal of the American Chemical Society 138 (2016) 16459–16465; doi:10.1021/jacs.6b10394

data_4131164
_publ_section_title
;
 Silver(I)-Mediated Modification, Dimerization, and Polymerization of an
 Open-Cage Fullerene.
;
_journal_issue                   50
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              16459
_journal_page_last               16465
_journal_paper_doi               10.1021/jacs.6b10394
_journal_volume                  138
_journal_year                    2016
_chemical_formula_moiety         'C80 H14 N2 O2, 2.5(C6 H6)'
_chemical_formula_sum            'C95 H29 N2 O2'
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_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
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_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   fmap
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_cell_angle_alpha                82.685(3)
_cell_angle_beta                 85.938(3)
_cell_angle_gamma                76.786(3)
_cell_formula_units_Z            2
_cell_length_a                   10.0211(5)
_cell_length_b                   16.2229(9)
_cell_length_c                   16.7816(8)
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_cell_measurement_theta_max      71.93
_cell_measurement_theta_min      5.16
_cell_volume                     2631.9(2)
_computing_cell_refinement       'SAINT (Bruker, 2013)'
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_diffrn_ambient_temperature      90(2)
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_diffrn_measured_fraction_theta_full 0.948
_diffrn_measured_fraction_theta_max 0.948
_diffrn_measurement_device_type  'Bruker Apex DUO'
_diffrn_measurement_method       \w
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
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_diffrn_reflns_Laue_measured_fraction_max 0.948
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_diffrn_reflns_limit_l_min       -19
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_diffrn_reflns_point_group_measured_fraction_full 0.948
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_diffrn_reflns_theta_max         63.684
_diffrn_reflns_theta_min         2.816
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.723
_exptl_absorpt_correction_T_max  0.7536
_exptl_absorpt_correction_T_min  0.5943
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2014)'
_exptl_crystal_colour            brown
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_exptl_crystal_description       plate
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_refine_diff_density_max         0.309
_refine_diff_density_min         -0.265
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         8225
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0893
_refine_ls_R_factor_gt           0.0624
_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^)+(0.1013P)^2^+0.6747P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_number_total             8225
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja6b10394_si_002.cif
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_shelx_shelxl_version_number     2014/7
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