Electrochemical, Spectroscopic, and DFT Study of C60(CF3)n Frontier Orbitals (n= 2-18): The Link between Double Bonds in Pentagons and Reduction Potentials
Alexey A. Popov; Ivan E. Kareev; Natalia B. Shustova; Evgeny B. Stukalin; Sergey F. Lebedkin; Konrad Seppelt; Steven H. Strauss; Olga V. Boltalina; Lothar Dunsch; Journal of the American Chemical Society 129 (2007) 11551–11568; doi:10.1021/ja073181e

data_4109928
_publ_section_title
;
 Electrochemical, Spectroscopic, and DFT Study of C60(CF3)n Frontier
 Orbitals (n= 2-18): The Link between Double Bonds in Pentagons and
 Reduction Potentials
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              11551
_journal_page_last               11568
_journal_paper_doi               10.1021/ja073181e
_journal_volume                  129
_journal_year                    2007
_chemical_formula_moiety         'C60(CF3)10 * p-xylene'
_chemical_formula_sum            'C78 H10 F30'
_chemical_formula_weight         1516.86
_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                91.100(5)
_cell_angle_beta                 107.630(5)
_cell_angle_gamma                98.136(5)
_cell_formula_units_Z            2
_cell_length_a                   12.310(3)
_cell_length_b                   14.197(3)
_cell_length_c                   16.002(3)
_cell_measurement_temperature    173(2)
_cell_volume                     2632.7(10)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'Bruker CCD'
_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  0.0308
_diffrn_reflns_av_sigmaI/netI    0.0407
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            38237
_diffrn_reflns_theta_full        29.05
_diffrn_reflns_theta_max         29.05
_diffrn_reflns_theta_min         1.34
_diffrn_standards_decay_%        none
_exptl_absorpt_coefficient_mu    0.186
_exptl_absorpt_correction_T_max  0.86
_exptl_absorpt_correction_T_min  1.00
_exptl_absorpt_process_details
;
SADABS = equlibration of symmetry related and multiple
                                  measured reflections
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.914
_exptl_crystal_description       coffin
_exptl_crystal_F_000             1496
_exptl_crystal_size_max          '0.2 mm'
_exptl_crystal_size_mid          '0.2 mm'
_exptl_crystal_size_min          '0.15 mm'
_refine_diff_density_max         0.526
_refine_diff_density_min         -0.423
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     976
_refine_ls_number_reflns         13759
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.0833
_refine_ls_R_factor_gt           0.0494
_refine_ls_shift/su_max          0.041
_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^+2.0140P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1180
_refine_ls_wR_factor_ref         0.1380
_reflns_number_gt                9127
_reflns_number_total             13759
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja073181esi20070518_103207.cif
_cod_data_source_block           c60cf10c
_cod_original_cell_volume        2632.6(10)
_cod_database_code               4109928