Chemical tailoring of fullerene acceptor materials: synthesis, structures and electrochemical properties of perfluoroisopropylfullerenes
Natalia Shustova; Igor V. Kuvychko; Dmitry Peryshkov; James Whitaker; Bryon Larson; Yu-Sheng Chen; Lothar Dunsch; Konrad Seppelt; Alexey Popov; Steven Strauss; Olga Boltalina; Chem.Commun. 47 (2011) 875–; doi:10.1039/c0cc03247f

data_7105843
_publ_section_title
;
 Chemical tailoring of fullerene acceptor materials: synthesis, structures
 and electrochemical properties of perfluoroisopropylfullerenes
;
_journal_name_full               Chem.Commun.
_journal_page_first              875
_journal_paper_doi               10.1039/c0cc03247f
_journal_volume                  47
_journal_year                    2011
_chemical_formula_moiety         'C72 F28, C6 H6'
_chemical_formula_sum            'C78 H6 F28'
_chemical_formula_weight         1474.83
_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                75.600(2)
_cell_angle_beta                 81.858(2)
_cell_angle_gamma                75.199(2)
_cell_formula_units_Z            2
_cell_length_a                   10.0294(4)
_cell_length_b                   12.1981(5)
_cell_length_c                   21.9933(9)
_cell_measurement_reflns_used    9558
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.58
_cell_measurement_theta_min      1.77
_cell_volume                     2510.87(18)
_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 0.993
_diffrn_measured_fraction_theta_max 0.993
_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  0.0263
_diffrn_reflns_av_sigmaI/netI    0.0231
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            95722
_diffrn_reflns_theta_full        30.58
_diffrn_reflns_theta_max         30.58
_diffrn_reflns_theta_min         1.77
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.187
_exptl_absorpt_correction_T_max  0.9869
_exptl_absorpt_correction_T_min  0.8827
_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    1.951
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1452
_exptl_crystal_size_max          0.69
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.450
_refine_diff_density_min         -1.337
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1272
_refine_ls_number_reflns         15331
_refine_ls_number_restraints     251
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0832
_refine_ls_R_factor_gt           0.0671
_refine_ls_shift/su_max          0.067
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1044P)^2^+4.5979P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1845
_refine_ls_wR_factor_ref         0.2005
_reflns_number_gt                12254
_reflns_number_total             15331
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0CC03247F.TXT
_cod_data_source_block           ss246
_cod_database_code               7105843