Mobility of long-lived fullerene radical in solid state and nonlinear temperature dependence.
Abe, Yoko; Tanaka, Hideyuki; Guo, Yunlong; Matsuo, Yutaka; Nakamura, Eiichi; Journal of the American Chemical Society 136 (2014) 3366–3369; doi:10.1021/ja500340f

data_4121512
_publ_section_title
;
 Mobility of long-lived fullerene radical in solid state and nonlinear
 temperature dependence.
;
_journal_issue                   9
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              3366
_journal_page_last               3369
_journal_paper_doi               10.1021/ja500340f
_journal_volume                  136
_journal_year                    2014
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C79 H30 Cl3 O1 Si1'
_chemical_formula_sum            'C79 H30 Cl3 O Si'
_chemical_formula_weight         1129.47
_chemical_name_systematic
;
 C60CH2SiMe2C6H4EHOdimer_CHCl3
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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_date             2012-11-23
_cell_angle_alpha                113.04
_cell_angle_beta                 92.89
_cell_angle_gamma                105.44
_cell_formula_units_Z            2
_cell_length_a                   10.003
_cell_length_b                   15.818
_cell_length_c                   17.837
_cell_measurement_reflns_used    29134
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      68.23
_cell_measurement_theta_min      3.19
_cell_measurement_wavelength     1.5418
_cell_volume                     2465.116
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR2004 (Giacovazzo et al, 2004)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.1082
_diffrn_reflns_av_unetI/netI     0.1251
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            29134
_diffrn_reflns_theta_full        68.23
_diffrn_reflns_theta_max         68.23
_diffrn_reflns_theta_min         3.19
_exptl_absorpt_coefficient_mu    2.362
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.522
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1154
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.591
_refine_diff_density_min         -0.409
_refine_diff_density_rms         0.1
_refine_ls_extinction_coef       0.0043(8)
_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   1.078
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     714
_refine_ls_number_reflns         8808
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      1.088
_refine_ls_R_factor_all          0.2565
_refine_ls_R_factor_gt           0.1366
_refine_ls_shift/su_max          0.049
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3477
_refine_ls_wR_factor_ref         0.4407
_reflns_number_gt                2706
_reflns_number_total             8808
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            ja500340f_si_002.cif
_cod_data_source_block           EHOdimer
_cod_original_cell_volume        2465.1
_cod_database_code               4121512