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_4110878
_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         'C64 F12 O, 0.5(C8 H10)'
_chemical_formula_sum            'C68 H5 F12 O'
_chemical_formula_weight         1065.72
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                 114.1930(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   40.2225(8)
_cell_length_b                   10.1706(3)
_cell_length_c                   20.1770(4)
_cell_measurement_reflns_used    999
_cell_measurement_temperature    100(1)
_cell_measurement_theta_max      23.26
_cell_measurement_theta_min      3.40
_cell_volume                     7529.2(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(1)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.1537
_diffrn_reflns_av_sigmaI/netI    0.0527
_diffrn_reflns_limit_h_max       44
_diffrn_reflns_limit_h_min       -44
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            70537
_diffrn_reflns_theta_full        23.26
_diffrn_reflns_theta_max         23.26
_diffrn_reflns_theta_min         3.40
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.153
_exptl_absorpt_correction_T_max  0.9942
_exptl_absorpt_correction_T_min  0.9804
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, v. 2.10, Bruker AXS, Madison, WI'
_exptl_crystal_colour            yellow-orange
_exptl_crystal_density_diffrn    1.880
_exptl_crystal_description       'small plate'
_exptl_crystal_F_000             4232
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.408
_refine_diff_density_min         -0.352
_refine_diff_density_rms         0.055
_refine_ls_extinction_coef       0.00049(9)
_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   1.008
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     748
_refine_ls_number_reflns         5382
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.0967
_refine_ls_R_factor_gt           0.0495
_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^)+(0.0620P)^2^+14.3283P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1133
_refine_ls_wR_factor_ref         0.1401
_reflns_number_gt                3319
_reflns_number_total             5382
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja063907rsi20060604_083549.cif
_cod_data_source_block           ss145r_t90
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4110878