A layered ionic crystal of polar Li@C(60) superatoms.
Aoyagi, Shinobu; Nishibori, Eiji; Sawa, Hiroshi; Sugimoto, Kunihisa; Takata, Masaki; Miyata, Yasumitsu; Kitaura, Ryo; Shinohara, Hisanori; Okada, Hiroshi; Sakai, Takeshi; Ono, Yoshihiro; Kawachi, Kazuhiko; Yokoo, Kuniyoshi; Ono, Shoichi; Omote, Kenji; Kasama, Yasuhiko; Ishikawa, Shinsuke; Komuro, Takashi; Tobita, Hiromi; Nature chemistry 2 (2010) 678–683; doi:10.1038/nchem.698

data_1508068
_publ_section_title
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 A layered ionic crystal of polar Li@C(60) superatoms.
;
_journal_issue                   8
_journal_name_full               'Nature chemistry'
_journal_page_first              678
_journal_page_last               683
_journal_paper_doi               10.1038/nchem.698
_journal_volume                  2
_journal_year                    2010
_chemical_formula_moiety         '(C60 Li1),(Cl6 Sb1)'
_chemical_formula_sum            'C60 Cl6 Li Sb'
_chemical_formula_weight         1062.06
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           38
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      38
_symmetry_space_group_name_Hall  'A 2 -2'
_symmetry_space_group_name_H-M   'A m m 2'
_atom_sites_solution_hydrogens   none
_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                   12.2970(10)
_cell_length_b                   9.9506(10)
_cell_length_c                   29.050(3)
_cell_measurement_temperature    370
_cell_volume                     3554.6(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR 2004'
_diffrn_ambient_temperature      370
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measurement_device_type  cylindrical_IP_camera_at_SPring-8_BL02B1
_diffrn_radiation_monochromator  silicon
_diffrn_radiation_source         'bending magnet'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.3525
_diffrn_reflns_av_R_equivalents  0.0388
_diffrn_reflns_av_sigmaI/netI    0.0250
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            8797
_diffrn_reflns_theta_full        12.25
_diffrn_reflns_theta_max         12.71
_diffrn_reflns_theta_min         0.69
_exptl_absorpt_coefficient_mu    0.670
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.985
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             2064
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.878
_refine_diff_density_min         -1.052
_refine_diff_density_rms         0.081
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.05(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     301
_refine_ls_number_reflns         1985
_refine_ls_number_restraints     2779
_refine_ls_restrained_S_all      0.929
_refine_ls_R_factor_all          0.0629
_refine_ls_R_factor_gt           0.0469
_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^)+(0.0857P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1349
_refine_ls_wR_factor_ref         0.1451
_reflns_number_gt                1349
_reflns_number_total             1985
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            nchem.698-s2.cif
_cod_data_source_block           SW11-15_370K
_cod_original_formula_sum        'C60 Cl6 Li1 Sb1'
_cod_database_code               1508068