Structure and Enhanced Reactivity Rates of the D5h Sc3N@C80 and Lu3N@C80 Metallofullerene Isomers: The Importance of the Pyracylene Motif
Ting Cai; Liaosa Xu; Mark R. Anderson; Zhongxin Ge; Tianming Zuo; Xuelei Wang; Marilyn M. Olmstead; Alan L. Balch; Harry W. Gibson; Harry C. Dorn; Journal of the American Chemical Society 128 (2006) 8581–8589; doi:10.1021/ja0615573

data_4110694
_publ_section_title
;
 Structure and Enhanced Reactivity Rates of the D5h Sc3N@C80 and Lu3N@C80
 Metallofullerene Isomers: The Importance of the Pyracylene Motif
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              8581
_journal_page_last               8589
_journal_paper_doi               10.1021/ja0615573
_journal_volume                  128
_journal_year                    2006
_chemical_formula_moiety         'C36 H44 N4 Ni, C80 N Sc3, 2(C6 H6)'
_chemical_formula_sum            'C128 H56 N5 Ni Sc3'
_chemical_formula_weight         1857.37
_chemical_name_common            Sc3N@C80(D5h).NiOEP.2benzene
_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                85.052(3)
_cell_angle_beta                 86.758(3)
_cell_angle_gamma                61.016(3)
_cell_formula_units_Z            2
_cell_length_a                   14.505(3)
_cell_length_b                   14.878(3)
_cell_length_c                   19.855(4)
_cell_measurement_reflns_used    7264
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      29.6
_cell_measurement_theta_min      2.5
_cell_volume                     3733.7(13)
_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 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker Apex2'
_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  0.054
_diffrn_reflns_av_sigmaI/netI    0.159
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            27102
_diffrn_reflns_theta_full        31.55
_diffrn_reflns_theta_max         31.55
_diffrn_reflns_theta_min         1.61
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.581
_exptl_absorpt_correction_T_max  0.956
_exptl_absorpt_correction_T_min  0.908
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'TWINABS 1.05 (Bruker, 2003)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.652
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             1900
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.937
_refine_diff_density_min         -1.375
_refine_diff_density_rms         0.103
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.864
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1235
_refine_ls_number_reflns         27102
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.864
_refine_ls_R_factor_all          0.1124
_refine_ls_R_factor_gt           0.0524
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0520P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1151
_refine_ls_wR_factor_ref         0.1235
_reflns_number_gt                13289
_reflns_number_total             27102
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ja0615573si20060506_042149.cif
_cod_data_source_block           mn1786
_cod_original_cell_volume        3733.6(12)
_cod_database_code               4110694