Preparation and structure of CeSc2N@C80: an icosahedral carbon cage enclosing an acentric CeSc2N unit with buried f electron spin.
Wang, Xuelei; Zuo, Tianming; Olmstead, Marilyn M; Duchamp, James C; Glass, Thomas E; Cromer, Frank; Balch, Alan L; Dorn, Harry C; Journal of the American Chemical Society 128 (2006) 8884–8889; doi:10.1021/ja061434i

data_4101534
_publ_section_title
;
 Preparation and structure of CeSc2N@C80: an icosahedral carbon cage
 enclosing an acentric CeSc2N unit with buried f electron spin.
;
_journal_issue                   27
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              8884
_journal_page_last               8889
_journal_paper_doi               10.1021/ja061434i
_journal_volume                  128
_journal_year                    2006
_chemical_formula_moiety         'C36 H44 N4 Ni, C80 Ce N Sc2, 2(C6 H6)'
_chemical_formula_sum            'C128 H56 Ce N5 Ni Sc2'
_chemical_formula_weight         1952.51
_chemical_name_common            CeSc2N@C80.NiOEP.2benzene
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 95.315(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   25.3588(6)
_cell_length_b                   14.9668(3)
_cell_length_c                   39.4062(9)
_cell_measurement_reflns_used    8667
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      24.7
_cell_measurement_theta_min      2.5
_cell_volume                     14891.9(6)
_computing_cell_refinement       'SAINT (Bruker, 2004)'
_computing_data_collection       'Apex2 (Bruker, 2005)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL 5.1, XP (Sheldrick, 1994)'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      90(2)
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker Apex 2'
_diffrn_measurement_method       \w
_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  0.0906
_diffrn_reflns_av_sigmaI/netI    0.0773
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       56
_diffrn_reflns_limit_l_min       -56
_diffrn_reflns_number            120547
_diffrn_reflns_theta_full        30.51
_diffrn_reflns_theta_max         30.51
_diffrn_reflns_theta_min         1.64
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.096
_exptl_absorpt_correction_T_max  0.967
_exptl_absorpt_correction_T_min  0.932
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2.10 (Sheldrick, 2003)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.742
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             7896.0
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.755
_refine_diff_density_min         -1.327
_refine_diff_density_rms         0.111
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1242
_refine_ls_number_reflns         22723
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.0938
_refine_ls_R_factor_gt           0.0444
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0493P)^2^+8.4354P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0999
_refine_ls_wR_factor_ref         0.1170
_reflns_number_gt                13837
_reflns_number_total             22723
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ja061434isi20060308_091811.cif
_cod_data_source_block           juf16z
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4101534