Ion-Controlled On-Off Switch of Electron Transfer from Tetrathiafulvalene Calix[4]pyrroles to Li+@C60
Shunichi Fukuzumi; Kei Ohkubo; Yuki Kawashima; Dong Sub Kim; Jung Su Park; Atanu Jana; Vincent M. Lynch; Dongho Kim; Jonathan L. Sessler; Journal of the American Chemical Society 133 (2011) 15938–15941; doi:10.1021/ja207588c

data_4106947
_publ_section_title
;
 Ion-Controlled On-Off Switch of Electron Transfer from Tetrathiafulvalene
 Calix[4]pyrroles to Li+@C60
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              15938
_journal_page_last               15941
_journal_paper_doi               10.1021/ja207588c
_journal_volume                  133
_journal_year                    2011
_chemical_formula_sum            'C130 H88 Cl5 Li N4 S24'
_chemical_formula_weight         2659.68
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 107.903(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   14.8753(12)
_cell_length_b                   26.441(2)
_cell_length_c                   15.4218(15)
_cell_measurement_reflns_used    56744
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     5772.0(9)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_molecular_graphics    'XP SHELXTL/PC, Siemens Analytical'
_computing_structure_refinement  'XL SHELXTL/PC, Siemens Analytical'
_computing_structure_solution
;
SIR97 - Altomare A., Burla M.C., Camalli M., Cascarano G.L., Giacovazzo C., 
Guagliardi A., Moliterni A.G.G., Polidori G.,Spagna R.
;
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku SCX Mini with Mercury CCD'
_diffrn_measurement_method       \w-scans
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0695
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            13510
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         3.08
_exptl_absorpt_coefficient_mu    0.616
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.725
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Abscor. T. Higashi (2001).  The Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.530
_exptl_crystal_description       plates
_exptl_crystal_F_000             2736
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.11
_platon_squeeze_details
;
;
_refine_diff_density_max         0.823
_refine_diff_density_min         -1.108
_refine_diff_density_rms         0.101
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.282
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1054
_refine_ls_number_reflns         13510
_refine_ls_number_restraints     3352
_refine_ls_restrained_S_all      1.273
_refine_ls_R_factor_all          0.1064
_refine_ls_R_factor_gt           0.0710
_refine_ls_shift/su_max          0.060
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0967P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1919
_refine_ls_wR_factor_ref         0.2056
_reflns_number_gt                9280
_reflns_number_total             13510
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja207588c_si_002.cif
_cod_data_source_block           shelxl
_cod_original_formula_sum        'C130 H88 N4 Cl5 S24 Li'
_cod_database_code               4106947