Conical Pentaaryl[60]fullerene Thiols: Self-Assembled Monolayers on Gold and Photocurrent Generating Property
Matsuo, Yutaka; Lacher, Sebastian; Sakamoto, Aiko; Matsuo, Keiko; Nakamura, Eiichi; The Journal of Physical Chemistry C 114 (2010) 17741–; doi:10.1021/jp1059402

data_1502719
_publ_contact_author             'MATSUO, Yutaka'
_publ_section_title
;
 Conical Pentaaryl[60]fullerene Thiols: Self-Assembled Monolayers on Gold
 and Photocurrent Generating Property
;
_journal_issue                   41
_journal_name_full               'The Journal of Physical Chemistry C'
_journal_page_first              17741
_journal_paper_doi               10.1021/jp1059402
_journal_volume                  114
_journal_year                    2010
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C107 H47 Br1'
_chemical_formula_sum            'C107 H47 Br'
_chemical_formula_weight         1412.36
_chemical_name_systematic
;
 C60Ph5BuBr
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2007-06-06T12:10:50-00:00
_cell_angle_alpha                90
_cell_angle_beta                 100.403(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   20.2439(14)
_cell_length_b                   14.5966(9)
_cell_length_c                   21.7947(16)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_measurement_wavelength     0.71073
_cell_volume                     6334.3(7)
_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      153(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_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     0.71073
_diffrn_reflns_av_R_equivalents  0.1123
_diffrn_reflns_av_unetI/netI     0.1019
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            56126
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.03
_diffrn_standards_decay_%        NA
_diffrn_standards_interval_count NA
_diffrn_standards_number         NA
_exptl_absorpt_coefficient_mu    0.711
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.481
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2896
_exptl_crystal_size_max          0.8
_exptl_crystal_size_mid          0.8
_exptl_crystal_size_min          0.1
_refine_diff_density_max         3.13
_refine_diff_density_min         -1.348
_refine_diff_density_rms         0.145
_refine_ls_extinction_coef       0.0037(9)
_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   1.232
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     882
_refine_ls_number_reflns         14369
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.232
_refine_ls_R_factor_all          0.1639
_refine_ls_R_factor_gt           0.1178
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_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          0.3297
_refine_ls_wR_factor_ref         0.3793
_reflns_number_gt                8051
_reflns_number_total             14369
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jp1059402_si_001.cif
_cod_data_source_block           C60Ph5BuBr
_cod_original_sg_symbol_H-M      'P 21/a'
_cod_database_code               1502719