Sc3N@(C80-Ih(7))(CF3)14 and Sc3N@(C80-Ih(7))(CF3)16. Endohedral Metallofullerene Derivatives with Exohedral Addends on Four and Eight Triple-Hexagon Junctions. Does the Sc3N Cluster Control the Addition Pattern or Vice Versa?
Natalia B. Shustova; Yu-Sheng Chen; Mary A. Mackey; Curtis E. Coumbe; J. Paige Phillips; Steven Stevenson; Alexey A. Popov; Olga V. Boltalina; Steven H. Strauss; Journal of the American Chemical Society 131 (2009) 17630–17637; doi:10.1021/ja9069216

data_4105432
_publ_contact_author_address
; Department of Chemistry
  Colorado State University
  Fort Collins, Colorado 80523
  USA
;
_publ_contact_author_email       steven.strauss@colostate.edu
_publ_contact_author_fax         970-491-1801
_publ_contact_author_name        'Steven H. Strauss'
_publ_contact_author_phone       970-491-5104
_publ_section_title
;
 Sc3N@(C80-Ih(7))(CF3)14 and Sc3N@(C80-Ih(7))(CF3)16. Endohedral
 Metallofullerene Derivatives with Exohedral Addends on Four and Eight
 Triple-Hexagon Junctions. Does the Sc3N Cluster Control the Addition
 Pattern or Vice Versa?
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              17630
_journal_page_last               17637
_journal_paper_doi               10.1021/ja9069216
_journal_volume                  131
_journal_year                    2009
_chemical_formula_moiety         'C96 F48 N Sc3'
_chemical_formula_sum            'C96 F48 N Sc3'
_chemical_formula_weight         2213.85
_chemical_name_systematic
;
incar(mu~3~nitridotriscandium)-2,4,10,16,20,23,25,34,46,53,57,62,65,68,71,74-
Hexadecakis(trifluoromethyl)-
2,4,10,16,20,23,25,34,46,53,57,62,65,68,71,74-
hexadecahydro(C~80~-<i>I~h~</i>(7))[5,6])fullerene
;
_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_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                73.911(3)
_cell_angle_beta                 88.258(3)
_cell_angle_gamma                74.257(3)
_cell_formula_units_Z            2
_cell_length_a                   13.8756(6)
_cell_length_b                   15.3985(7)
_cell_length_c                   16.7884(7)
_cell_measurement_reflns_used    9934
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      36.38
_cell_measurement_theta_min      2.58
_cell_volume                     3313.4(3)
_computing_cell_refinement       'APEX2, v. 2.0-2, Bruker AXS, 2006'
_computing_data_collection       'APEX2, v. 2.0-2, Bruker AXS, 2006'
_computing_data_reduction        'APEX2, v. 2.0-2, Bruker AXS, 2006'
_computing_molecular_graphics    'SHELXTL, v. 6.14, Bruker AXS'
_computing_publication_material  'SHELXTL, v. 6.14, Bruker AXS'
_computing_structure_refinement  'SHELXTL, v. 6.14, Bruker AXS'
_computing_structure_solution    'SHELXTL, v. 6.14, Bruker AXS'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Bruker APEX II CCD diffractometer'
_diffrn_measurement_method       '\w rotation with narrow frames'
_diffrn_radiation_monochromator  'silicon 111'
_diffrn_radiation_source         'Advanced Light Source station 11.3.1'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.77490
_diffrn_reflns_av_R_equivalents  0.0492
_diffrn_reflns_av_sigmaI/netI    0.0495
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            77115
_diffrn_reflns_theta_full        36.39
_diffrn_reflns_theta_max         36.39
_diffrn_reflns_theta_min         1.56
_exptl_absorpt_coefficient_mu    0.624
_exptl_absorpt_correction_T_max  0.9779
_exptl_absorpt_correction_T_min  0.9623
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, v. 2.10, Bruker AXS, Madison, WI'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.219
_exptl_crystal_description       'small plate'
_exptl_crystal_F_000             2156
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.777
_refine_diff_density_min         -0.503
_refine_diff_density_rms         0.089
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1343
_refine_ls_number_reflns         24364
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.010
_refine_ls_R_factor_all          0.0629
_refine_ls_R_factor_gt           0.0437
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0652P)^2^+1.3192P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1133
_refine_ls_wR_factor_ref         0.1253
_reflns_number_gt                18508
_reflns_number_total             24364
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja9069216_si_002.cif
_cod_data_source_block           scfinal
_cod_depositor_comments
;
 Balancing the opening and closing italics markup tags ("<i>", "</i>")
 in the _chemical_name_systematic data item value.

 Antanas Vaitkus,
 2017-03-30
;
_cod_original_cell_volume        3313.4(2)
_cod_database_code               4105432