Two-dimensional hopping motion of encapsulated La atoms in silylated La(2)@C(80).
Wakahara, Takatsugu; Yamada, Michio; Takahashi, Satomi; Nakahodo, Tsukasa; Tsuchiya, Takahiro; Maeda, Yutaka; Akasaka, Takeshi; Kako, Masahiro; Yoza, Kenji; Horn, Ernst; Mizorogi, Naomi; Nagase, Shigeru; Chemical communications (Cambridge, England)  (2007) 2680–2682; doi:10.1039/b703473c

data_7102027
_publ_section_title
;
 Two-dimensional hopping motion of encapsulated La atoms in silylated
 La(2)@C(80).
;
_journal_issue                   26
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              2680
_journal_page_last               2682
_journal_paper_doi               10.1039/b703473c
_journal_year                    2007
_chemical_formula_sum            'C122 H54 La2 S2 Si2'
_chemical_formula_weight         1917.77
_chemical_name_common            La2@C80(Dep2Si)2CH2
_chemical_name_systematic
;

?

;
_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                 90.445(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.234(2)
_cell_length_b                   19.326(3)
_cell_length_c                   20.834(3)
_cell_measurement_reflns_used    9109
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      27.30
_cell_measurement_theta_min      2.22
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_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_detector_area_resol_mean 8.333
_diffrn_measured_fraction_theta_full 0.922
_diffrn_measured_fraction_theta_max 0.922
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  Helios
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0636
_diffrn_reflns_av_sigmaI/netI    0.0565
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            75762
_diffrn_reflns_theta_full        27.80
_diffrn_reflns_theta_max         27.80
_diffrn_reflns_theta_min         1.44
_exptl_absorpt_coefficient_mu    1.303
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS Sheldrick 1996'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.735
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3840
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.03
_refine_diff_density_max         5.154
_refine_diff_density_min         -3.571
_refine_diff_density_rms         0.269
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.176
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1181
_refine_ls_number_reflns         16035
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.176
_refine_ls_R_factor_all          0.1368
_refine_ls_R_factor_gt           0.1165
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;calc w=1/[\s^2^(Fo^2^)+(0.0576P)^2^+324.8646P] where
P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2903
_refine_ls_wR_factor_ref         0.3006
_reflns_number_gt                12892
_reflns_number_total             16035
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b703473c.txt
_cod_data_source_block           La2@C80(Dep2Si)2CH2
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               7102027