Penta(organo)[60]fullerenes as acceptors for organic photovoltaic cells
Niinomi, Takaaki; Matsuo, Yutaka; Hashiguchi, Masahiko; Sato, Yoshiharu; Nakamura, Eiichi; Journal of Materials Chemistry 19 (2009) 5804–; doi:10.1039/b904485j

data_7201066
_publ_contact_author             'MATSUO, Yutaka'
_publ_section_title
;
 Penta(organo)[60]fullerenes as acceptors for organic photovoltaic
 cells
;
_journal_issue                   32
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              5804
_journal_paper_doi               10.1039/b904485j
_journal_volume                  19
_journal_year                    2009
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C115 H70 Fe1'
_chemical_formula_sum            'C115 H70 Fe'
_chemical_formula_weight         1507.56
_chemical_name_systematic
;
 FeC60C6H4nBu5Cp
;
_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             2006-06-03T19:14:00-00:00
_cell_angle_alpha                93.792(10)
_cell_angle_beta                 99.240(9)
_cell_angle_gamma                103.551(11)
_cell_formula_units_Z            2
_cell_length_a                   13.199(3)
_cell_length_b                   13.8090(19)
_cell_length_c                   20.867(4)
_cell_measurement_reflns_used    28487
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      25.46
_cell_measurement_theta_min      2.48
_cell_measurement_wavelength     0.71073
_cell_volume                     3628.1(12)
_computing_cell_refinement       Scalepack(HKL)
_computing_data_collection       Xpress(MacScience)
_computing_data_reduction        'Denzo and Scalepack(HKL)'
_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_max 0.863
_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
_diffrn_reflns_av_unetI/netI     0.0657
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            11594
_diffrn_reflns_theta_full        25.46
_diffrn_reflns_theta_max         25.46
_diffrn_reflns_theta_min         2.48
_diffrn_standards_decay_%        NA
_diffrn_standards_interval_count NA
_diffrn_standards_number         NA
_exptl_absorpt_coefficient_mu    0.268
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.38
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1572
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.48
_refine_diff_density_min         -0.646
_refine_diff_density_rms         0.099
_refine_ls_extinction_coef       0.028(2)
_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   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1046
_refine_ls_number_reflns         11594
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.1156
_refine_ls_R_factor_gt           0.081
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1327P)^2^+3.3327P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2025
_refine_ls_wR_factor_ref         0.2359
_reflns_number_gt                8054
_reflns_number_total             11594
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b904485j.txt
_cod_data_source_block           FeC60nBu
_cod_original_cell_volume        3628.1(11)
_cod_database_code               7201066