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_4105431
_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         'C94 F42 N Sc3, 0.5(C8 H10)'
_chemical_formula_sum            'C98 H5 F42 N Sc3'
_chemical_formula_weight         2128.91
_chemical_name_systematic
; 
<i>incar</i>(mu~3~nitridotriscandium)-1,3,7,17,28,39,41,45,47,51,54,62,65,70-
Tetradecakis(trifluoromethyl)-1,3,7,17,28,39,41,45,47,51,54,62,65,70-
tetradecahydro(C~80~-<i>I~h~</i>(7))[5,6])fullerene
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 98.491(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.6180(10)
_cell_length_b                   25.451(2)
_cell_length_c                   19.3451(16)
_cell_measurement_reflns_used    9908
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      17.65
_cell_measurement_theta_min      2.21
_cell_volume                     6631.4(9)
_computing_cell_refinement       'APEX II v.2.2 (Bruker, 2007)'
_computing_data_collection       'APEX II v.2.2 (Bruker, 2007)'
_computing_data_reduction        'APEX II v.2.2 (Bruker, 2007)'
_computing_molecular_graphics    'SHELXTL (Bruker, 2008)'
_computing_publication_material  'SHELXTL (Bruker, 2008)'
_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 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'three-circle goniometer with fixed chi'
_diffrn_measurement_device_type  'Bruker D8 goniometer'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_monochromator  'diamond 1 1 1'
_diffrn_radiation_source         synchrotron
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.44280
_diffrn_reflns_av_R_equivalents  0.1220
_diffrn_reflns_av_sigmaI/netI    0.0728
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            177251
_diffrn_reflns_theta_full        18.17
_diffrn_reflns_theta_max         18.17
_diffrn_reflns_theta_min         0.83
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.147
_exptl_absorpt_correction_T_max  0.9980
_exptl_absorpt_correction_T_min  0.9892
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, v. 2.10, Bruker AXS, Madison, WI'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    2.132
_exptl_crystal_description       plate
_exptl_crystal_F_000             4164
_exptl_crystal_size_max          0.074
_exptl_crystal_size_mid          0.062
_exptl_crystal_size_min          0.014
_refine_diff_density_max         0.947
_refine_diff_density_min         -0.840
_refine_diff_density_rms         0.162
_refine_ls_extinction_coef       0.0520(17)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1393
_refine_ls_number_reflns         19340
_refine_ls_number_restraints     125
_refine_ls_restrained_S_all      1.086
_refine_ls_R_factor_all          0.1157
_refine_ls_R_factor_gt           0.0661
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0898P)^2^+9.0105P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1599
_refine_ls_wR_factor_ref         0.1894
_reflns_number_gt                12358
_reflns_number_total             19340
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja9069216_si_001.cif
_cod_data_source_block           csu11_all
_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_sg_symbol_H-M      'P 21/n'
_cod_database_code               4105431