High-resolution analysis of (Sc3C2)@ C80 metallofullerene by third generation synchrotron radiation X-ray powder diffraction.
Nishibori, Eiji; Terauchi, Ikuya; Sakata, Makoto; Takata, Masaki; Ito, Yasuhiro; Sugai, Toshiki; Shinohara, Hisanori; The journal of physical chemistry. B 110 (2006) 19215–19219; doi:10.1021/jp061740i

data_1505747
_publ_section_title
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 High-resolution analysis of (Sc3C2)@ C80 metallofullerene by third
 generation synchrotron radiation X-ray powder diffraction.
;
_journal_issue                   39
_journal_name_full               'The journal of physical chemistry. B'
_journal_page_first              19215
_journal_page_last               19219
_journal_paper_doi               10.1021/jp061740i
_journal_volume                  110
_journal_year                    2006
_chemical_formula_moiety         'Sc3 C82,C7 H8'
_chemical_formula_structural     Sc3C2@C80,C7H8
_chemical_formula_sum            'C89 H8 Sc3'
_chemical_formula_weight         1211.9102
_chemical_name_systematic
;
Endohedral metallofullerene
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           11
_space_group_name_Hall           '-P 2yb'
_space_group_name_H-M_alt        'P 1 21/m 1'
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_cell_angle_alpha                90.000
_cell_angle_beta                 107.733(2)
_cell_angle_gamma                90.000
_cell_formula_units_Z            2
_cell_length_a                   18.1948(2)
_cell_length_b                   11.14953(9)
_cell_length_c                   11.13725(9)
_cell_measurement_temperature    300
_cell_volume                     2151.99(4)
_diffrn_ambient_temperature      300
_diffrn_detector                 'Imaging Plate'
_diffrn_radiation_monochromator  Si(111)
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     1.00123
_diffrn_source                   synchrotron
_diffrn_source_type              'SPring-8 BL02B2'
_exptl_crystal_colour            Black
_exptl_crystal_density_diffrn    1.8710
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1210.0
_pd_instr_location
;
;
_pd_meas_2theta_range_inc        0.010
_pd_meas_2theta_range_max        75.120
_pd_meas_2theta_range_min        0.010
_pd_meas_number_of_points        7512
_pd_meas_scan_method             step
_pd_proc_2theta_range_inc        0.010
_pd_proc_2theta_range_max        41.000
_pd_proc_2theta_range_min        2.700
_pd_proc_ls_pref_orient_corr     ' ?'
_pd_proc_ls_profile_function     split-Peason7
_pd_proc_ls_prof_R_factor        0.0147
_pd_proc_ls_prof_wR_factor       0.0260
_pd_proc_wavelength              1.00123
_pd_spec_mounting                ' capillary '
_pd_spec_mount_mode              transmission
_pd_spec_shape                   cylinder
_refine_ls_extinction_method     none
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     62
_refine_ls_number_restraints     0
_refine_ls_R_I_factor            0.0436
_refine_ls_structure_factor_coef Inet
_cod_data_source_file            jp061740isi20060418_042814.cif
_cod_data_source_block           metallofullerene
_cod_database_code               1505747
_atom_site_special_details
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;