Location of the Yttrium Atom in Y@C82 and Its Influence on the Reactivity of Cage Carbons
Xing Lu; Hidefumi Nikawa; Lai Feng; Takahiro Tsuchiya; Yutaka Maeda; Takeshi Akasaka; Naomi Mizorogi; Zdenek Slanina; Shigeru Nagase; Journal of the American Chemical Society 131 (2009) 12066–12067; doi:10.1021/ja905001w

data_4104946
_publ_contact_author_address
;Aspect of Creation of New Materials
Center for Tsukuba Advanced Research Alliance
University of Tsukuba
Tsukuba, Ibaraki 305-8577, Japan 
;
_publ_contact_author_email       akasaka@tara.tsukuba.ac.jp
_publ_contact_author_fax         +81-298-53-6409
_publ_contact_author_name        'Takeshi AKASAKA'
_publ_contact_author_phone       +81-298-53-6409
_publ_section_title
;
 Location of the Yttrium Atom in Y@C82 and Its Influence on the Reactivity
 of Cage Carbons
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              12066
_journal_page_last               12067
_journal_paper_doi               10.1021/ja905001w
_journal_volume                  131
_journal_year                    2009
_chemical_formula_moiety         'Y C92 H14, 2.5(C1 S2)'
_chemical_formula_sum            'C94.5 H14 S5 Y'
_chemical_formula_weight         1398.27
_chemical_name_common            Y@C82Ad-A
_chemical_name_systematic        Y@C82Ad-A
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_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                 101.5360(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.3472(3)
_cell_length_b                   21.9150(5)
_cell_length_c                   20.9629(5)
_cell_measurement_reflns_used    21762
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      54.96
_cell_measurement_theta_min      6.10
_cell_volume                     5107.6(2)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        Yadokari-XG
_computing_molecular_graphics    Yadokari-XG
_computing_publication_material  Yadokari-XG
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0399
_diffrn_reflns_av_sigmaI/netI    0.0269
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            63588
_diffrn_reflns_theta_full        27.44
_diffrn_reflns_theta_max         27.44
_diffrn_reflns_theta_min         3.05
_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_type              'RIGAKU R-AXIS RAPID'
_exptl_absorpt_coefficient_mu    1.414
_exptl_absorpt_correction_T_max  0.8715
_exptl_absorpt_correction_T_min  0.6764
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
 Higashi, T. (1995). Program for Absorption Correction.
 Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            Black
_exptl_crystal_density_diffrn    1.818
_exptl_crystal_description       Block
_exptl_crystal_F_000             2800
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.107
_refine_diff_density_min         -0.621
_refine_diff_density_rms         0.109
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1264
_refine_ls_number_reflns         11617
_refine_ls_number_restraints     1542
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0772
_refine_ls_R_factor_gt           0.0647
_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^)+(0.0846P)^2^+16.1283P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1611
_refine_ls_wR_factor_ref         0.1732
_reflns_number_gt                9760
_reflns_number_total             11617
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja905001w_si_002.cif
_cod_data_source_block           y@c82ad
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C94.50 H14 S5 Y'
_cod_database_code               4104946