The First Fullerene-Metal Sandwich Complex: An Unusually Strong Electronic Communication between Two C60 Cages
Kwangyeol Lee; Hyunjoon Song; Bongsoo Kim; Joon T. Park; Sangwoo Park; Moon-Gun Choi; Journal of the American Chemical Society 124 (2002) 2872–2873; doi:10.1021/ja017496k

data_4114698
_publ_section_title
;
 The First Fullerene-Metal Sandwich Complex: An Unusually Strong
 Electronic Communication between Two C60 Cages
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              2872
_journal_page_last               2873
_journal_paper_doi               10.1021/ja017496k
_journal_volume                  124
_journal_year                    2002
_chemical_formula_sum            'C194.75 H57 Cl3 N O5 P4 Rh6 S5.5'
_chemical_formula_weight         3514.43
_chemical_name_common
'Rh6(CO)5(dppm)2(CNCH2C6H5)(mu3-eta2,eta2,eta2-C60)2 (2)'
_chemical_name_systematic
; 
 Hexarhodiumpentacarbonyldi(bis(diphenylphosphino)methane)
 benzylisocyanidedifullereneC60 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_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                 96.75(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.59(3)
_cell_length_b                   23.98(5)
_cell_length_c                   31.90(6)
_cell_measurement_temperature    293(2)
_cell_volume                     13362(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.3367
_diffrn_reflns_av_sigmaI/netI    0.2081
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            109452
_diffrn_reflns_theta_full        23.00
_diffrn_reflns_theta_max         23.00
_diffrn_reflns_theta_min         1.29
_exptl_absorpt_coefficient_mu    0.988
_exptl_crystal_density_diffrn    1.747
_exptl_crystal_F_000             6966
_exptl_crystal_size_max          0.78
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.04
_refine_diff_density_max         2.489
_refine_diff_density_min         -1.216
_refine_diff_density_rms         0.250
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     1766
_refine_ls_number_reflns         18592
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.091
_refine_ls_R_factor_all          0.1654
_refine_ls_R_factor_gt           0.0848
_refine_ls_shift/su_max          0.012
_refine_ls_shift/su_mean         0.000
_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          0.2290
_refine_ls_wR_factor_ref         0.2614
_reflns_number_gt                8862
_reflns_number_total             18592
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja017496k_s2_2.cif
_cod_data_source_block           d141
_cod_original_cell_volume        13360(45)
_cod_original_formula_sum        'C194.75 H57 Cl3 N O5 P4 Rh6 S5.50'
_cod_database_code               4114698