Molecular Structure and Chemical Property of a Divalent Metallofullerene Yb@C2(13)-C84
Wenjun Zhang; Mitsuaki Suzuki; Yunpeng Xie; Lipiao Bao; Wenting Cai; Zdenek Slanina; Shigeru Nagase; Ming Xu; Takeshi Akasaka; Xing Lu; Journal of the American Chemical Society 135 (2013) 12730–12735; doi:10.1021/ja405223t

data_4120367
_publ_contact_author_address
;School of Materials Science and Engineering
Huazhong University of Science and Technology
Wuhan, Hubei 430074, China
;
_publ_contact_author_email       lux@hust.edu.cn
_publ_contact_author_fax         +86-87559404
_publ_contact_author_name        'Xing LU'
_publ_contact_author_phone       +86-87559404
_publ_section_title
;
 Molecular Structure and Chemical Property of a Divalent Metallofullerene
 Yb@C2(13)-C84
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              12730
_journal_page_last               12735
_journal_paper_doi               10.1021/ja405223t
_journal_volume                  135
_journal_year                    2013
_chemical_formula_sum            'C68.67 H13.33 Cl2 Yb0.67'
_chemical_formula_weight         1024.39
_chemical_name_common            Yb@C2(13)-C84-Ad
_chemical_name_systematic
; 
 YbC84(II)Ad 
;
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/c 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                 109.147(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            6
_cell_length_a                   22.135(5)
_cell_length_b                   11.333(3)
_cell_length_c                   22.798(6)
_cell_measurement_temperature    120(2)
_cell_volume                     5403(2)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.916
_diffrn_measured_fraction_theta_max 0.683
_diffrn_measurement_device_type  IPDSC
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  Si(111)
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     1.00000
_diffrn_reflns_av_R_equivalents  0.0513
_diffrn_reflns_av_sigmaI/netI    0.0599
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            31583
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         50.28
_diffrn_reflns_theta_min         2.53
_exptl_absorpt_coefficient_mu    5.108
_exptl_absorpt_correction_T_max  0.6291
_exptl_absorpt_correction_T_min  0.3095
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Black
_exptl_crystal_density_diffrn    1.889
_exptl_crystal_description       Block
_exptl_crystal_F_000             3036
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         2.500
_refine_diff_density_min         -1.055
_refine_diff_density_rms         0.175
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.624
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     3354
_refine_ls_number_reflns         14067
_refine_ls_number_restraints     12447
_refine_ls_restrained_S_all      1.222
_refine_ls_R_factor_all          0.2056
_refine_ls_R_factor_gt           0.1545
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4140
_refine_ls_wR_factor_ref         0.4395
_reflns_number_gt                7179
_reflns_number_total             14067
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja405223t_si_002.cif
_cod_data_source_block           YbC84(II)Ad
_cod_database_code               4120367