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_4120368
_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_moiety
'Yb C82, Ni N4 C36 H44, 1.2(C S2), 0.8(C6 H6)'
_chemical_formula_sum            'C128 H48.8 N4 Ni S2.4 Yb'
_chemical_formula_weight         1951.20
_chemical_name_common
'Yb@C2(13)-C84/NiOEP/1.2carbon disulfide/0.8benzene'
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 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                 96.340(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   25.2813(8)
_cell_length_b                   15.0472(5)
_cell_length_c                   20.1080(6)
_cell_measurement_reflns_used    9835
_cell_measurement_temperature    90
_cell_measurement_theta_max      28.98
_cell_measurement_theta_min      2.51
_cell_volume                     7602.6(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      90
_diffrn_detector_area_resol_mean 8.333
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0292
_diffrn_reflns_av_sigmaI/netI    0.0258
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            36745
_diffrn_reflns_theta_full        29.36
_diffrn_reflns_theta_max         29.36
_diffrn_reflns_theta_min         1.02
_exptl_absorpt_coefficient_mu    1.606
_exptl_absorpt_correction_T_max  0.6531
_exptl_absorpt_correction_T_min  0.4947
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS (Sheldrick 1996)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.705
_exptl_crystal_description       block
_exptl_crystal_F_000             3925
_exptl_crystal_size_max          0.51
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.29
_refine_diff_density_max         2.152
_refine_diff_density_min         -1.399
_refine_diff_density_rms         0.130
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1027
_refine_ls_number_reflns         10514
_refine_ls_number_restraints     782
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0903
_refine_ls_R_factor_gt           0.0784
_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^)+(0.1433P)^2^+33.9889P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2306
_refine_ls_wR_factor_ref         0.2438
_reflns_number_gt                8875
_reflns_number_total             10514
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja405223t_si_003.cif
_cod_data_source_block           ybc84
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_original_formula_sum        'C128 H48.80 N4 Ni S2.40 Yb'
_cod_database_code               4120368