Substituent effects in a series of 1,7-C60(RF)2 compounds (RF = CF3, C2F5, n-C3F7, i-C3F7, n-C4F9, s-C4F9, n-C8F17): electron affinities, reduction potentials and E(LUMO) values are not always correlated
Kuvychko, Igor V.; Whitaker, James B.; Larson, Bryon W.; Folsom, Travis C.; Shustova, Natalia B.; Avdoshenko, Stanislav M.; Chen, Yu-Sheng; Wen, Hui; Wang, Xue-Bin; Dunsch, Lothar; Popov, Alexey A.; Boltalina, Olga V.; Strauss, Steven H.; Chemical Science 3 (2012) 1399–; doi:10.1039/c2sc01133f

data_1515225
_publ_section_title
;
 Substituent effects in a series of 1,7-C60(RF)2 compounds (RF = CF3,
 C2F5, n-C3F7, i-C3F7, n-C4F9, s-C4F9, n-C8F17): electron affinities,
 reduction potentials and E(LUMO) values are not always correlated
;
_journal_issue                   5
_journal_name_full               'Chemical Science'
_journal_page_first              1399
_journal_paper_doi               10.1039/c2sc01133f
_journal_volume                  3
_journal_year                    2012
_chemical_formula_moiety         '2(C66 F14), 2(C D Cl3)'
_chemical_formula_sum            'C134 Cl6 D2 F28'
_chemical_formula_weight         2492.76
_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            2
_cell_length_a                   9.9798(5)
_cell_length_b                   16.4442(10)
_cell_length_c                   24.1424(14)
_cell_measurement_reflns_used    9941
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      14.07
_cell_measurement_theta_min      1.28
_cell_volume                     3962.0(4)
_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 0.993
_diffrn_measured_fraction_theta_max 0.993
_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     0.41328
_diffrn_reflns_av_R_equivalents  0.1124
_diffrn_reflns_av_sigmaI/netI    0.0327
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            83221
_diffrn_reflns_theta_full        14.07
_diffrn_reflns_theta_max         14.07
_diffrn_reflns_theta_min         1.28
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.101
_exptl_absorpt_correction_T_max  0.9979
_exptl_absorpt_correction_T_min  0.9918
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, v. 2.10, Bruker AXS, Madison, WI'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.090
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2455
_exptl_crystal_size_max          0.082
_exptl_crystal_size_mid          0.054
_exptl_crystal_size_min          0.021
_refine_diff_density_max         1.079
_refine_diff_density_min         -0.642
_refine_diff_density_rms         0.135
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     457
_refine_ls_number_reflns         3492
_refine_ls_number_restraints     622
_refine_ls_restrained_S_all      0.984
_refine_ls_R_factor_all          0.1168
_refine_ls_R_factor_gt           0.0895
_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^)+(0.1867P)^2^+26.3295P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2562
_refine_ls_wR_factor_ref         0.2951
_reflns_number_gt                2574
_reflns_number_total             3492
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2sc01133f.txt
_cod_data_source_block           sam1
_cod_original_sg_symbol_H-M      'Pn m a'
_cod_database_code               1515225