Regioselective Benzyl Radical Addition to an Open-Shell Cluster Metallofullerene. Crystallographic Studies of Cocrystallized Sc3C2@Ih-C80 and Its Singly Bonded Derivative.
Fang, Hongyun; Cong, Hailin; Suzuki, Mitsuaki; Bao, Lipiao; Yu, Bing; Xie, Yunpeng; Mizorogi, Naomi; Olmstead, Marilyn M.; Balch, Alan L.; Nagase, Shigeru; Akasaka, Takeshi; Lu, Xing; Journal of the American Chemical Society 136 (2014) 10534–10540; doi:10.1021/ja505858y

data_4122260
_publ_section_title
;
 Regioselective Benzyl Radical Addition to an Open-Shell Cluster
 Metallofullerene. Crystallographic Studies of Cocrystallized Sc3C2@Ih-C80
 and Its Singly Bonded Derivative.
;
_journal_issue                   29
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              10534
_journal_page_last               10540
_journal_paper_doi               10.1021/ja505858y
_journal_volume                  136
_journal_year                    2014
_chemical_formula_moiety         'C82 Sc3, C36 H44 N4 Ni, 1.5(C6 H6), C S2'
_chemical_formula_sum            'C128 H53 N4 Ni S2 Sc3'
_chemical_formula_weight         1904.45
_chemical_name_common            Sc3C2@Ih(7)-C80/Ni(OEP)/1.5(benzene)/1.0(CS2)
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_cell_angle_alpha                90
_cell_angle_beta                 106.517(6)
_cell_angle_gamma                90
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_cell_length_b                   16.9531(19)
_cell_length_c                   17.6337(17)
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_cell_measurement_theta_min      2.25
_cell_volume                     7677.7(14)
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_diffrn_ambient_temperature      90(2)
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_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_R_equivalents  0.0390
_diffrn_reflns_av_unetI/netI     0.0511
_diffrn_reflns_Laue_measured_fraction_full 0.975
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       31
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_diffrn_reflns_limit_k_max       20
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_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            17689
_diffrn_reflns_point_group_measured_fraction_full 0.975
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_diffrn_source                   'fine-focus sealed tube'
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_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
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_refine_ls_number_reflns         7007
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1222P)^2^+38.1333P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_number_total             7007
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja505858y_si_002.cif
_cod_data_source_block           sc3c2_e
_cod_depositor_comments
'Adding full bibliography for 4122259--4122260.cif.'
_cod_database_code               4122260
_shelx_estimated_absorpt_t_min   0.812
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_shelx_hkl_checksum              71211