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_7105840
_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         'C78 F42'
_chemical_formula_sum            'C78 F42'
_chemical_formula_weight         1734.78
_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   none
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                80.248(2)
_cell_angle_beta                 87.129(2)
_cell_angle_gamma                71.128(2)
_cell_formula_units_Z            2
_cell_length_a                   10.2212(6)
_cell_length_b                   13.6183(8)
_cell_length_c                   21.3423(13)
_cell_measurement_reflns_used    9972
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      18.99
_cell_measurement_theta_min      2.22
_cell_volume                     2770.4(3)
_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 0.947
_diffrn_measured_fraction_theta_max 0.947
_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  0.0984
_diffrn_reflns_av_sigmaI/netI    0.0813
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            77132
_diffrn_reflns_theta_full        18.72
_diffrn_reflns_theta_max         18.72
_diffrn_reflns_theta_min         1.00
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.081
_exptl_absorpt_correction_T_max  0.9983
_exptl_absorpt_correction_T_min  0.9966
_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    2.080
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1692
_exptl_crystal_size_max          0.042
_exptl_crystal_size_mid          0.033
_exptl_crystal_size_min          0.021
_refine_diff_density_max         0.864
_refine_diff_density_min         -0.603
_refine_diff_density_rms         0.165
_refine_ls_extinction_coef       0.150(5)
_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   1.046
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1155
_refine_ls_number_reflns         16740
_refine_ls_number_restraints     64
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0941
_refine_ls_R_factor_gt           0.0598
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0816P)^2^+1.2140P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1433
_refine_ls_wR_factor_ref         0.1625
_reflns_number_gt                11492
_reflns_number_total             16740
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0CC03247F.TXT
_cod_data_source_block           a
_cod_database_code               7105840