Sc3N@C78: Encapsulated Cluster Regiocontrol of Adduct Docking on an Ellipsoidal Metallofullerene Sphere
Ting Cai; Liaosa Xu; Harry W. Gibson; Harry C. Dorn; Christopher J. Chancellor; Marilyn M. Olmstead; Alan L. Balch; Journal of the American Chemical Society 129 (2007) 10795–10800; doi:10.1021/ja072345o

data_4109838
_publ_section_title
;
 Sc3N@C78: Encapsulated Cluster Regiocontrol of Adduct Docking on an
 Ellipsoidal Metallofullerene Sphere
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              10795
_journal_page_last               10800
_journal_paper_doi               10.1021/ja072345o
_journal_volume                  129
_journal_year                    2007
_chemical_formula_moiety         'C99 H19 N2 Sc3, 2.5(C6 H6)'
_chemical_formula_sum            'C114 H34 N2 Sc3'
_chemical_formula_weight         1566.31
_chemical_name_common
;
Sc3N@C78[D3h(78:5)](CH2N(C(C6H5)3)CH2) 
;
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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                75.545(2)
_cell_angle_beta                 76.371(2)
_cell_angle_gamma                77.167(2)
_cell_formula_units_Z            2
_cell_length_a                   10.923(2)
_cell_length_b                   16.311(3)
_cell_length_c                   18.734(3)
_cell_measurement_reflns_used    5532
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      43.877
_cell_measurement_theta_min      5.690
_cell_volume                     3093.4(9)
_computing_cell_refinement       'SAINT v. 7.23A'
_computing_data_collection       'Apex 2'
_computing_data_reduction        SAINT
_computing_molecular_graphics
'XP, SHELXTL 5.1(Sheldrick, 1994), ORTEP-3 for Windows(Farrugia, 1997)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (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 0.951
_diffrn_measured_fraction_theta_max 0.951
_diffrn_measurement_device_type  'Bruker ApexII'
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.2735
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            25065
_diffrn_reflns_theta_full        33.23
_diffrn_reflns_theta_max         33.23
_diffrn_reflns_theta_min         2.82
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.391
_exptl_absorpt_correction_T_max  0.9807
_exptl_absorpt_correction_T_min  0.9017
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2.10 (Sheldrick, 2004)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.682
_exptl_crystal_description       needle
_exptl_crystal_F_000             1590
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.995
_refine_diff_density_min         -0.781
_refine_diff_density_rms         0.106
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.816
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1043
_refine_ls_number_reflns         25065
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.816
_refine_ls_R_factor_all          0.1802
_refine_ls_R_factor_gt           0.0679
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0466P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1222
_refine_ls_wR_factor_ref         0.1469
_reflns_number_gt                9806
_reflns_number_total             25065
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ja072345osi20070403_053551.cif
_cod_data_source_block           cjc122
_cod_database_code               4109838