Electrochemically Driven Clathration/Declathration of Ferrocene and Its Derivatives by a Nanometer-Sized Coordination Cage
Wei-Yin Sun; Takahiro Kusukawa; Makoto Fujita; Journal of the American Chemical Society 124 (2002) 11570–11571; doi:10.1021/ja0206285

data_4115171
_publ_section_title
;
 Electrochemically Driven Clathration/Declathration of Ferrocene and Its
 Derivatives by a Nanometer-Sized Coordination Cage
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              11570
_journal_page_last               11571
_journal_paper_doi               10.1021/ja0206285
_journal_volume                  124
_journal_year                    2002
_chemical_formula_sum            'C172 H224 Fe4 N48 O80 Pd6'
_chemical_formula_weight         5105.79
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           92
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P 4abw 2nw'
_symmetry_space_group_name_H-M   'P 41 21 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   28.918(7)
_cell_length_b                   28.918(7)
_cell_length_c                   30.428(11)
_cell_measurement_temperature    113(2)
_cell_volume                     25445(13)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      113(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1523
_diffrn_reflns_av_sigmaI/netI    0.0646
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            65134
_diffrn_reflns_theta_full        18.00
_diffrn_reflns_theta_max         18.00
_diffrn_reflns_theta_min         1.20
_exptl_absorpt_coefficient_mu    0.720
_exptl_absorpt_correction_type   empirical(SADABS)
_exptl_crystal_density_diffrn    1.333
_exptl_crystal_F_000             10448
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.40
_refine_diff_density_max         0.888
_refine_diff_density_min         -0.938
_refine_diff_density_rms         0.173
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.07(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.185
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     733
_refine_ls_number_reflns         8771
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      2.185
_refine_ls_R_factor_all          0.1443
_refine_ls_R_factor_gt           0.1130
_refine_ls_shift/su_max          0.238
_refine_ls_shift/su_mean         0.016
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2739
_refine_ls_wR_factor_ref         0.3007
_reflns_number_gt                7248
_reflns_number_total             8771
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja0206285.cif
_cod_data_source_block           jp035
_cod_database_code               4115171