Synthesis and Structural, Electrochemical, and Stacking Properties of Conical Molecules Possessing Buckyferrocene on the Apex
Yutaka Matsuo; Ayako Muramatsu; Yuko Kamikawa; Takashi Kato; Eiichi Nakamura; Journal of the American Chemical Society 128 (2006) 9586–9587; doi:10.1021/ja062757h

data_4110770
_publ_contact_author             'NAKAMURA, Eiichi'
_publ_contact_author_email       nakamura@chem.s.u-tokyo.ac.jp
_publ_section_title
;
 Synthesis and Structural, Electrochemical, and Stacking Properties of
 Conical Molecules Possessing Buckyferrocene on the Apex
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              9586
_journal_page_last               9587
_journal_paper_doi               10.1021/ja062757h
_journal_volume                  128
_journal_year                    2006
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C102 H40 Fe1 O5 S4'
_chemical_formula_sum            'C102 H40 Fe O5 S4'
_chemical_formula_weight         1529.43
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2006-03-16T11:08:02-00:00
_cell_angle_alpha                90
_cell_angle_beta                 103.633(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.8260(9)
_cell_length_b                   17.2670(10)
_cell_length_c                   21.4060(12)
_cell_measurement_reflns_used    12814
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      25.78
_cell_measurement_theta_min      2.29
_cell_measurement_wavelength     0.71073
_cell_volume                     6762.4(6)
_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 0.988
_diffrn_measured_fraction_theta_max 0.988
_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     0.0422
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            12814
_diffrn_reflns_theta_full        25.78
_diffrn_reflns_theta_max         25.78
_diffrn_reflns_theta_min         2.29
_diffrn_standards_decay_%        NA
_diffrn_standards_interval_count NA
_diffrn_standards_number         NA
_exptl_absorpt_coefficient_mu    0.413
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.502
_exptl_crystal_description       prism
_exptl_crystal_F_000             3128
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.462
_refine_diff_density_min         -0.959
_refine_diff_density_rms         0.103
_refine_ls_extinction_coef       0.0100(8)
_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   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1010
_refine_ls_number_reflns         12814
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0938
_refine_ls_R_factor_gt           0.0717
_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^)+(0.1426P)^2^+4.9006P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1976
_refine_ls_wR_factor_ref         0.2206
_reflns_number_gt                9522
_reflns_number_total             12814
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja062757hsi20060420_085820.cif
_cod_data_source_block           FeAn
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4110770