An Experimentally Observed Trimetallofullerene Sm3@Ih-C80: Encapsulation of Three Metal Atoms in a Cage without a Nonmetallic Mediator
Wei Xu; Lai Feng; Matteo Calvaresi; Jia Liu; Yang Liu; Ben Niu; Zujin Shi; Yongfu Lian; Francesco Zerbetto; Journal of the American Chemical Society 135 (2013) 4187–4190; doi:10.1021/ja400490u

data_4119491
_publ_section_title
;
 An Experimentally Observed Trimetallofullerene Sm3@Ih-C80: Encapsulation
 of Three Metal Atoms in a Cage without a Nonmetallic Mediator
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              4187
_journal_page_last               4190
_journal_paper_doi               10.1021/ja400490u
_journal_volume                  135
_journal_year                    2013
_chemical_formula_moiety
'C80 Sm3, C36 H44 N4 Ni, 0.80(C6 H6), 0.20(C H Cl3)'
_chemical_formula_sum            'C121.32 H49.33 Cl0.41 N4 Ni Sm3'
_chemical_formula_weight         2086.99
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 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                 95.0670(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   25.260(2)
_cell_length_b                   15.1746(14)
_cell_length_c                   19.7048(18)
_cell_measurement_temperature    90(2)
_cell_volume                     7523.5(11)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SMART'
_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      90(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_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  0.0288
_diffrn_reflns_av_sigmaI/netI    0.0213
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            48633
_diffrn_reflns_theta_full        29.57
_diffrn_reflns_theta_max         29.57
_diffrn_reflns_theta_min         4.32
_exptl_absorpt_coefficient_mu    2.634
_exptl_absorpt_correction_T_max  0.6934
_exptl_absorpt_correction_T_min  0.5825
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.842
_exptl_crystal_description       block
_exptl_crystal_F_000             4105
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.15
_platon_squeeze_details
;
;
_refine_diff_density_max         1.107
_refine_diff_density_min         -1.465
_refine_diff_density_rms         0.134
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     819
_refine_ls_number_reflns         10803
_refine_ls_number_restraints     1729
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0835
_refine_ls_R_factor_gt           0.0750
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1185P)^2^+54.5125P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2121
_refine_ls_wR_factor_ref         0.2189
_reflns_number_gt                9246
_reflns_number_total             10803
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja400490u_si_002.cif
_cod_data_source_block           sm3i-2p
_cod_original_cell_volume        7523.7(12)
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_database_code               4119491