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_4110643
_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         'C105 H50 Fe2, C7 H5 N, Sb Cl6'
_chemical_formula_sum            'C112 H55 Cl6 Fe2 N Sb'
_chemical_formula_weight         1860.72
_chemical_name_systematic
;
 Fe2C60Me5Ph5Cp2_C5v_SbCl6__PhCN
;
_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             2006-02-18T14:56:38-00:00
_cell_angle_alpha                90
_cell_angle_beta                 115.157(11)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   38.141(8)
_cell_length_b                   18.996(5)
_cell_length_c                   29.201(6)
_cell_measurement_reflns_used    69175
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      25.76
_cell_measurement_theta_min      2.08
_cell_measurement_wavelength     0.71073
_cell_volume                     19150(8)
_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-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.904
_diffrn_measured_fraction_theta_max 0.904
_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     0.0917
_diffrn_reflns_limit_h_max       46
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            16572
_diffrn_reflns_theta_full        25.76
_diffrn_reflns_theta_max         25.76
_diffrn_reflns_theta_min         2.08
_diffrn_standards_decay_%        NA
_diffrn_standards_interval_count NA
_diffrn_standards_number         NA
_exptl_absorpt_coefficient_mu    0.794
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.291
_exptl_crystal_description       prism
_exptl_crystal_F_000             7512
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.876
_refine_diff_density_min         -2.072
_refine_diff_density_rms         0.198
_refine_ls_extinction_coef       0.00024(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   1.416
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1074
_refine_ls_number_reflns         16572
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.416
_refine_ls_R_factor_all          0.2234
_refine_ls_R_factor_gt           0.1558
_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^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3893
_refine_ls_wR_factor_ref         0.4413
_reflns_number_gt                9068
_reflns_number_total             16572
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja061175xsi20060218_055454.cif
_cod_data_source_block           Fe2C5vca
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4110643