Synthesis and Electrochemistry of Double-Decker Buckyferrocenes
Yutaka Matsuo; Kazukuni Tahara; Eiichi Nakamura; Journal of the American Chemical Society 128 (2006) 7154–7155; doi:10.1021/ja061175x

data_4110644
_publ_contact_author             'MATSUO, Yutaka'
_publ_contact_author_email       matsuo@chem.s.u-tokyo.ac.jp
_publ_section_title
;
 Synthesis and Electrochemistry of Double-Decker Buckyferrocenes
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              7154
_journal_page_last               7155
_journal_paper_doi               10.1021/ja061175x
_journal_volume                  128
_journal_year                    2006
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C80 H40 Fe2, 2(Cl6 Sb), 5(C7 H5 N) '
_chemical_formula_sum            'C57.5 H32 Cl6 Fe N2.5 Sb'
_chemical_formula_weight         1148.16
_chemical_name_systematic
;
 Fe2C60Me10Cp2_D5d_SbCl6_2__PhCN_5
;
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      60
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2006-02-18T16:01:54-00:00
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   33.486(3)
_cell_length_b                   16.8280(16)
_cell_length_c                   16.4530(7)
_cell_measurement_reflns_used    60563
_cell_measurement_temperature    143(2)
_cell_measurement_theta_max      25.74
_cell_measurement_theta_min      2.12
_cell_measurement_wavelength     0.71073
_cell_volume                     9271.3(13)
_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      143(2)
_diffrn_measured_fraction_theta_full 0.935
_diffrn_measured_fraction_theta_max 0.935
_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     0.0352
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            8286
_diffrn_reflns_theta_full        25.74
_diffrn_reflns_theta_max         25.74
_diffrn_reflns_theta_min         2.12
_diffrn_standards_decay_%        NA
_diffrn_standards_interval_count NA
_diffrn_standards_number         NA
_exptl_absorpt_coefficient_mu    1.286
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            dark-red
_exptl_crystal_density_diffrn    1.645
_exptl_crystal_description       prism
_exptl_crystal_F_000             4588
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.992
_refine_diff_density_min         -1.021
_refine_diff_density_rms         0.165
_refine_ls_extinction_coef       0.0041(3)
_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   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     558
_refine_ls_number_reflns         8286
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.1035
_refine_ls_R_factor_gt           0.0838
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1696P)^2^+16.2151P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2245
_refine_ls_wR_factor_ref         0.2508
_reflns_number_gt                6153
_reflns_number_total             8286
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja061175xsi20060218_055509.cif
_cod_data_source_block           Fe2D5ddica
_cod_original_cell_volume        9271.3(12)
_cod_original_formula_sum        'C57.50 H32 Cl6 Fe N2.50 Sb'
_cod_database_code               4110644