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_7105842
_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, 0.5(C7 H2)'
_chemical_formula_sum            'C75.5 H F28'
_chemical_formula_weight         1439.76
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2010-07-13 # Formatted by publCIF
;
_cell_angle_alpha                90.00
_cell_angle_beta                 115.435(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   22.645(4)
_cell_length_b                   10.1528(17)
_cell_length_c                   23.011(4)
_cell_measurement_reflns_used    9636
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.25
_cell_measurement_theta_min      2.67
_cell_volume                     4777.7(15)
_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 0.987
_diffrn_measured_fraction_theta_max 0.987
_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  0.1710
_diffrn_reflns_av_sigmaI/netI    0.1383
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            118763
_diffrn_reflns_theta_full        26.41
_diffrn_reflns_theta_max         26.41
_diffrn_reflns_theta_min         1.96
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.193
_exptl_absorpt_correction_T_max  0.9931
_exptl_absorpt_correction_T_min  0.8765
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, v. 2.10, Bruker AXS, Madison, WI'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.002
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2824
_exptl_crystal_size_max          0.70
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.586
_refine_diff_density_min         -0.352
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1065
_refine_ls_number_reflns         9688
_refine_ls_number_restraints     588
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.1763
_refine_ls_R_factor_gt           0.0643
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0593P)^2^+9.2334P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1375
_refine_ls_wR_factor_ref         0.1759
_reflns_number_gt                4614
_reflns_number_total             9688
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0CC03247F.TXT
_cod_data_source_block           ss234m
_cod_original_cell_volume        4777.8(13)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C75.50 H F28'
_cod_database_code               7105842