Uniquely Shaped Double-Decker Buckyferrocenes-Distinct Electron Donor-Acceptor Interactions
Renata Marczak; Mateusz Wielopolski; S. Shankara Gayathri; Dirk M. Guldi; Yutaka Matsuo; Keiko Matsuo; Kazukuni Tahara; Eiichi Nakamura; Journal of the American Chemical Society 130 (2008) 16207–16215; doi:10.1021/ja8013902

data_4108757
_publ_contact_author             'MATSUO, Yutaka'
_publ_contact_author_email       matsuo@chem.s.u-tokyo.ac.jp
_publ_section_title
;
 Uniquely Shaped Double-Decker Buckyferrocenes-Distinct Electron
 Donor-Acceptor Interactions
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              16207
_journal_page_last               16215
_journal_paper_doi               10.1021/ja8013902
_journal_volume                  130
_journal_year                    2008
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C80 H20 Fe2'
_chemical_formula_structural     'C80 H20 FE2'
_chemical_formula_sum            'C81 H41 Cl3 Fe2'
_chemical_formula_weight         1232.19
_chemical_name_systematic
;
 CpFeC60Me10FeCp_CHCl3
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2002-11-30T01:09:43-00:00
_cell_angle_alpha                90
_cell_angle_beta                 99.812(4)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   35.0950(14)
_cell_length_b                   17.1430(13)
_cell_length_c                   17.4210(13)
_cell_measurement_reflns_used    9116
_cell_measurement_temperature    143(2)
_cell_measurement_theta_max      25.61
_cell_measurement_theta_min      2.29
_cell_measurement_wavelength     0.71073
_cell_volume                     10327.7(12)
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      143(2)
_diffrn_measured_fraction_theta_full 0.936
_diffrn_measured_fraction_theta_max 0.936
_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_unetI/netI     0.0383
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            9116
_diffrn_reflns_theta_full        25.61
_diffrn_reflns_theta_max         25.61
_diffrn_reflns_theta_min         2.29
_diffrn_standards_decay_%        NA
_diffrn_standards_interval_count NA
_diffrn_standards_number         NA
_exptl_absorpt_coefficient_mu    0.772
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.585
_exptl_crystal_description       prism
_exptl_crystal_F_000             5040
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.883
_refine_diff_density_min         -0.541
_refine_diff_density_rms         0.089
_refine_ls_extinction_coef       0.00147(14)
_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   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     814
_refine_ls_number_reflns         9116
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0844
_refine_ls_R_factor_gt           0.0634
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1084P)^2^+19.7027P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1647
_refine_ls_wR_factor_ref         0.1831
_reflns_number_gt                6851
_reflns_number_total             9116
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja8013902_si_001.cif
_cod_data_source_block           C2vFe2C60
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4108757