Fullerene C60 as an Endohedral Molecule within an Inorganic Supramolecule
Manfred Scheer; Andrea Schindler; Roger Merkle; Brian P. Johnson; Michael Linseis; Rainer Winter; Christopher E. Anson; Alexander V. Virovets; Journal of the American Chemical Society 129 (2007) 13386–13387; doi:10.1021/ja075926m

data_4110134
_publ_section_title
;
 Fullerene C60 as an Endohedral Molecule within an Inorganic Supramolecule
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              13386
_journal_page_last               13387
_journal_paper_doi               10.1021/ja075926m
_journal_volume                  129
_journal_year                    2007
_chemical_formula_sum            'C246 H253 Cl38 Cu26 Fe13 N10 O2 P65'
_chemical_formula_weight         9119.82
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   49.557(2)
_cell_length_b                   28.5810(11)
_cell_length_c                   27.0630(11)
_cell_measurement_reflns_used    85908
_cell_measurement_temperature    100(1)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      1.32
_cell_volume                     38332(3)
_computing_cell_refinement       'SMART-NT 5.6 (Bruker AXS Inc., 2000)'
_computing_data_collection       'SMART-NT 5.6 (Bruker AXS Inc., 2000)'
_computing_data_reduction        'SAINT+ 6.0 (Bruker AXS Inc., 2000)'
_computing_molecular_graphics    'SHELXTL 5.1 (Bruker AXS Inc., 1997)'
_computing_publication_material  'SHELXTL 5.1 (Bruker AXS Inc., 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(1)
_diffrn_detector_area_resol_mean 8.333
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART APEX diffractometer'
_diffrn_measurement_method       'CCD area detector'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.2314
_diffrn_reflns_av_sigmaI/netI    0.2462
_diffrn_reflns_limit_h_max       46
_diffrn_reflns_limit_h_min       -58
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            153103
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.32
_exptl_absorpt_coefficient_mu    2.460
_exptl_absorpt_correction_T_max  0.852
_exptl_absorpt_correction_T_min  0.408
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker AXS Inc., 2000)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.580
_exptl_crystal_description       plate
_exptl_crystal_F_000             18112
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.03
_refine_diff_density_max         4.601
_refine_diff_density_min         -1.591
_refine_diff_density_rms         0.258
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.997
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1400
_refine_ls_number_reflns         34493
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      0.997
_refine_ls_R_factor_all          0.2575
_refine_ls_R_factor_gt           0.1115
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1943P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3187
_refine_ls_wR_factor_ref         0.3917
_reflns_number_gt                11855
_reflns_number_total             34493
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja075926msi20070807_075616.cif
_cod_data_source_block           fin
_cod_database_code               4110134