Photocurrent-Generating Properties of Organometallic Fullerene Molecules on an Electrode
Yutaka Matsuo; Katsuhiko Kanaizuka; Keiko Matsuo; Yu-Wu Zhong; Takahiro Nakae; Eiichi Nakamura; Journal of the American Chemical Society 130 (2008) 5016–5017; doi:10.1021/ja800481d

data_4107700
_publ_contact_author             'MATSUO, Yutaka'
_publ_contact_author_email       matsuo@chem.s.u-tokyo.ac.jp
_publ_section_title
;
 Photocurrent-Generating Properties of Organometallic Fullerene Molecules
 on an Electrode
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              5016
_journal_page_last               5017
_journal_paper_doi               10.1021/ja800481d
_journal_volume                  130
_journal_year                    2008
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C280 H100 Fe2 O20'
_chemical_formula_sum            'C280 H100 Fe2 O20'
_chemical_formula_weight         3895.3
_chemical_name_systematic
;
 FeC60C6H4COOH5_THF
;
_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             2007-06-22T11:33:01-00:00
_cell_angle_alpha                109.406(5)
_cell_angle_beta                 99.042(5)
_cell_angle_gamma                92.413(5)
_cell_formula_units_Z            2
_cell_length_a                   19.114(5)
_cell_length_b                   20.233(5)
_cell_length_c                   25.671(5)
_cell_measurement_reflns_used    88978
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      3
_cell_measurement_wavelength     0.71073
_cell_volume                     9200(4)
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'Imaging Plate'
_diffrn_measurement_method       oscillation
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0757
_diffrn_reflns_av_unetI/netI     0.113
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            88978
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3
_diffrn_standards_decay_%        NA
_diffrn_standards_interval_count NA
_diffrn_standards_number         NA
_exptl_absorpt_coefficient_mu    0.237
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.406
_exptl_crystal_description       prism
_exptl_crystal_F_000             3984
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.741
_refine_diff_density_min         -0.928
_refine_diff_density_rms         0.145
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.264
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2227
_refine_ls_number_reflns         41181
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.264
_refine_ls_R_factor_all          0.2116
_refine_ls_R_factor_gt           0.1276
_refine_ls_shift/su_max          0.018
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.343
_refine_ls_wR_factor_ref         0.413
_reflns_number_gt                19868
_reflns_number_total             41181
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja800481d-file004.cif
_cod_data_source_block           FeCOOH
_cod_database_code               4107700