Crystallographic X-ray Analyses of Yb@C2v(3)-C80 Reveal a Feasible Rule That Governs the Location of a Rare Earth Metal inside a Medium-Sized Fullerene
Xing Lu; Yongfu Lian; Christine M. Beavers; Naomi Mizorogi; Zdenek Slanina; Shigeru Nagase; Takeshi Akasaka; Journal of the American Chemical Society 133 (2011) 10772–10775; doi:10.1021/ja204653z

data_4106430
_publ_section_title
;
 Crystallographic X-ray Analyses of Yb@C2v(3)-C80 Reveal a Feasible Rule
 That Governs the Location of a Rare Earth Metal inside a Medium-Sized
 Fullerene
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              10772
_journal_page_last               10775
_journal_paper_doi               10.1021/ja204653z
_journal_volume                  133
_journal_year                    2011
_chemical_formula_moiety         'Yb C116 H44N4Ni, 1.5 (C6H6) (C1 S2)'
_chemical_formula_sum            'C126 H53 N4 Ni S2 Yb'
_chemical_formula_weight         1918.59
_chemical_name_common            Yb@C80Ni(OEP)
_chemical_name_systematic
;
 Yb@C80Ni(OEP)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                76.668(2)
_cell_angle_beta                 73.253(2)
_cell_angle_gamma                64.778(2)
_cell_formula_units_Z            2
_cell_length_a                   15.463(3)
_cell_length_b                   15.951(4)
_cell_length_c                   17.905(4)
_cell_measurement_temperature    123(2)
_cell_volume                     3796.0(15)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.967
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0271
_diffrn_reflns_av_sigmaI/netI    0.0406
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            17820
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         1.42
_exptl_absorpt_coefficient_mu    1.596
_exptl_absorpt_correction_T_max  0.6911
_exptl_absorpt_correction_T_min  0.6129
_exptl_absorpt_correction_type   numerical
_exptl_crystal_colour            Black
_exptl_crystal_density_diffrn    1.678
_exptl_crystal_description       Block
_exptl_crystal_F_000             1934
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.25
_refine_diff_density_max         2.025
_refine_diff_density_min         -2.315
_refine_diff_density_rms         0.176
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     616
_refine_ls_number_reflns         12957
_refine_ls_number_restraints     100
_refine_ls_restrained_S_all      1.088
_refine_ls_R_factor_all          0.0862
_refine_ls_R_factor_gt           0.0841
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0980P)^2^+43.9907P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2127
_refine_ls_wR_factor_ref         0.2145
_reflns_number_gt                12439
_reflns_number_total             12957
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja204653z_si_003.cif
_cod_data_source_block           ybc80niOEP_123k
_cod_original_cell_volume        3796.2(14)
_cod_database_code               4106430