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_7105841
_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         'C66 F14'
_chemical_formula_sum            'C66 F14'
_chemical_formula_weight         1058.66
_chemical_name_systematic
;
?
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_hydrogens   none
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.622(4)
_cell_length_b                   17.836(3)
_cell_length_c                   10.009(2)
_cell_measurement_reflns_used    6518
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.63
_cell_measurement_theta_min      2.49
_cell_volume                     3502.9(12)
_computing_cell_refinement       'Bruker SAINT v7.34A'
_computing_data_collection       'Bruker APEX2 v2.1-4'
_computing_data_reduction        'Bruker SAINT v7.34A'
_computing_molecular_graphics    'Bruker SHELXTL v6.14'
_computing_publication_material  'Bruker SHELXTL v6.14'
_computing_structure_refinement  'Bruker SHELXTL v6.14'
_computing_structure_solution    'Bruker SHELXTL v6.14'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEXII'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  'Si-<111> channel cut crystal'
_diffrn_radiation_source         synchrotron
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.77490
_diffrn_reflns_av_R_equivalents  0.0808
_diffrn_reflns_av_sigmaI/netI    0.0398
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            37896
_diffrn_reflns_theta_full        29.09
_diffrn_reflns_theta_max         29.09
_diffrn_reflns_theta_min         2.49
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.205
_exptl_absorpt_correction_T_max  0.9959
_exptl_absorpt_correction_T_min  0.9738
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, v. 2.10, Bruker AXS, Madison, WI'
_exptl_crystal_colour            'dark red-brown'
_exptl_crystal_density_diffrn    2.007
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'small plate'
_exptl_crystal_F_000             2088
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.310
_refine_diff_density_min         -0.236
_refine_diff_density_rms         0.051
_refine_ls_extinction_coef       none
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     462
_refine_ls_number_reflns         3737
_refine_ls_number_restraints     276
_refine_ls_restrained_S_all      0.989
_refine_ls_R_factor_all          0.0534
_refine_ls_R_factor_gt           0.0399
_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^)+(0.0703P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1091
_refine_ls_wR_factor_ref         0.1150
_reflns_number_gt                2799
_reflns_number_total             3737
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0CC03247F.TXT
_cod_data_source_block           csu005
_cod_database_code               7105841