A Molecular Ce2@Ih-C80 Switch-Unprecedented Oxidative Pathway in Photoinduced Charge Transfer Reactivity
Dirk M. Guldi; Lai Feng; Shankara Gayathri Radhakrishnan; Hidefumi Nikawa; Michio Yamada; Naomi Mizorogi; Takahiro Tsuchiya; Takeshi Akasaka; Shigeru Nagase; M. Ángeles Herranz; Nazario Martín; Journal of the American Chemical Society 132 (2010) 9078–9086; doi:10.1021/ja101856j

data_4102617
_publ_section_title
;
 A Molecular Ce2@Ih-C80 Switch-Unprecedented Oxidative Pathway in
 Photoinduced Charge Transfer Reactivity
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              9078
_journal_page_last               9086
_journal_paper_doi               10.1021/ja101856j
_journal_volume                  132
_journal_year                    2010
_chemical_formula_moiety         'C92 Ce2 O2 H14, 2(C S2)'
_chemical_formula_sum            'C94 H14 Ce2 O2 S4'
_chemical_formula_weight         1583.53
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 99.129(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.5938(15)
_cell_length_b                   11.0075(9)
_cell_length_c                   32.940(3)
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      64.09
_cell_measurement_theta_min      5.98
_cell_volume                     5224.5(8)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID Imaging Plate'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0519
_diffrn_reflns_av_sigmaI/netI    0.0296
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       49
_diffrn_reflns_limit_l_min       -49
_diffrn_reflns_number            103173
_diffrn_reflns_theta_full        32.03
_diffrn_reflns_theta_max         32.03
_diffrn_reflns_theta_min         3.07
_exptl_absorpt_coefficient_mu    1.951
_exptl_absorpt_correction_T_max  0.9260
_exptl_absorpt_correction_T_min  0.5018
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS Sheldrick 1996'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.013
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       chip
_exptl_crystal_F_000             3096
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.04
_refine_diff_density_max         7.840
_refine_diff_density_min         -5.396
_refine_diff_density_rms         0.292
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.118
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1112
_refine_ls_number_reflns         18107
_refine_ls_number_restraints     670
_refine_ls_restrained_S_all      1.100
_refine_ls_R_factor_all          0.0994
_refine_ls_R_factor_gt           0.0901
_refine_ls_shift/su_max          0.027
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0957P)^2^+117.5841P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2602
_refine_ls_wR_factor_ref         0.2653
_reflns_number_gt                15772
_reflns_number_total             18107
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja101856j_si_002.cif
_cod_data_source_block           01
_cod_original_cell_volume        5224.5(9)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4102617