Thermally Stable Perfluoroalkylfullerenes with the Skew-Pentagonal-Pyramid Pattern: C60(C2F5)4O, C60(CF3)4O, and C60(CF3)6
Ivan E. Kareev; Natalia B. Shustova; Igor V. Kuvychko; Sergey F. Lebedkin; Susie M. Miller; Oren P. Anderson; Alexey A. Popov; Steven H. Strauss; Olga V. Boltalina; Journal of the American Chemical Society 128 (2006) 12268–12280; doi:10.1021/ja063907r

data_4110879
_publ_section_title
;
 Thermally Stable Perfluoroalkylfullerenes with the
 Skew-Pentagonal-Pyramid Pattern: C60(C2F5)4O, C60(CF3)4O, and C60(CF3)6
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              12268
_journal_page_last               12280
_journal_paper_doi               10.1021/ja063907r
_journal_volume                  128
_journal_year                    2006
_chemical_formula_moiety         'C68 F20 O'
_chemical_formula_sum            'C68 F20 O'
_chemical_formula_weight         1212.68
_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                80.148(3)
_cell_angle_beta                 78.049(3)
_cell_angle_gamma                74.893(3)
_cell_formula_units_Z            2
_cell_length_a                   10.1145(6)
_cell_length_b                   12.3096(8)
_cell_length_c                   16.8423(8)
_cell_measurement_temperature    100(2)
_cell_volume                     1965.3(2)
_computing_cell_refinement       'Bruker APEX II'
_computing_data_collection       'Bruker APEX II'
_computing_data_reduction        'Bruker APEX II'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1999)'
_computing_publication_material  'SHELXTL (Sheldrick, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker Kappa APEX II diffractometer'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0900
_diffrn_reflns_av_sigmaI/netI    0.1203
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            12375
_diffrn_reflns_theta_full        23.26
_diffrn_reflns_theta_max         23.26
_diffrn_reflns_theta_min         3.02
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.188
_exptl_absorpt_correction_T_max  0.9886
_exptl_absorpt_correction_T_min  0.9670
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS: Sheldrick, G. M.'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.049
_exptl_crystal_description       prism
_exptl_crystal_F_000             1192
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.065
_exptl_crystal_size_min          0.061
_refine_diff_density_max         0.525
_refine_diff_density_min         -0.392
_refine_diff_density_rms         0.072
_refine_ls_extinction_coef       0.0032(7)
_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   0.959
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     803
_refine_ls_number_reflns         5597
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.959
_refine_ls_R_factor_all          0.1269
_refine_ls_R_factor_gt           0.0536
_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^)+(0.0606P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1093
_refine_ls_wR_factor_ref         0.1381
_reflns_number_gt                3055
_reflns_number_total             5597
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja063907rsi20060604_083607.cif
_cod_data_source_block           ss129_p_trunc
_cod_database_code               4110879