Chemical Understanding of a Non-IPR Metallofullerene: Stabilization of Encaged Metals on Fused-Pentagon Bonds in La2@C72
Xing Lu; Hidefumi Nikawa; Tsukasa Nakahodo; Takahiro Tsuchiya; Midori O. Ishitsuka; Yutaka Maeda; Takeshi Akasaka; Makoto Toki; Hiroshi Sawa; Zdenek Slanina; Naomi Mizorogi; Shigeru Nagase; Journal of the American Chemical Society 130 (2008) 9129–9136; doi:10.1021/ja8019577

data_4108059
_publ_contact_author_address
;Aspect of Creation of New Materials
Center for Tsukuba Advanced Research Alliance (TARA Center)
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
;
 Chemical Understanding of a Non-IPR Metallofullerene: Stabilization of
 Encaged Metals on Fused-Pentagon Bonds in La2@C72
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              9129
_journal_page_last               9136
_journal_paper_doi               10.1021/ja8019577
_journal_volume                  130
_journal_year                    2008
_chemical_formula_moiety         'C82 H14 La2, 2(C6 H4 Cl2)'
_chemical_formula_sum            'C94 H22 Cl4 La2'
_chemical_formula_weight         1570.74
_chemical_name_common            La2@C72(Ad)
_chemical_name_systematic        La2@C72(Ad)
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                111.150(9)
_cell_angle_beta                 95.530(8)
_cell_angle_gamma                104.178(10)
_cell_formula_units_Z            2
_cell_length_a                   10.468(2)
_cell_length_b                   15.464(4)
_cell_length_c                   17.864(4)
_cell_measurement_reflns_used    36443
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      64.22
_cell_measurement_theta_min      5.99
_cell_volume                     2559.7(10)
_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      100(2)
_diffrn_detector_area_resol_mean 10.0
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_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  0.0229
_diffrn_reflns_av_sigmaI/netI    0.0305
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            25441
_diffrn_reflns_theta_full        28.10
_diffrn_reflns_theta_max         28.10
_diffrn_reflns_theta_min         3.00
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.923
_exptl_absorpt_correction_T_max  0.8164
_exptl_absorpt_correction_T_min  0.7235
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
HIGASHI, T. (1999). Shape - Program to obtain Crystal Shape using CCD camera.
Rigaku Corporation, Tokyo, Japan.
HIGASHI, T. (1999). Numabs - numerical Absorption Correction,
Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            Black
_exptl_crystal_density_diffrn    2.038
_exptl_crystal_description       Block
_exptl_crystal_F_000             1536
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.11
_refine_diff_density_max         3.360
_refine_diff_density_min         -0.950
_refine_diff_density_rms         0.139
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1222
_refine_ls_number_reflns         12253
_refine_ls_number_restraints     2406
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.0700
_refine_ls_R_factor_gt           0.0528
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0579P)^2^+9.5715P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1194
_refine_ls_wR_factor_ref         0.1264
_reflns_number_gt                9850
_reflns_number_total             12253
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja8019577-file002.cif
_cod_data_source_block           La2@C72(Ad)-2c
_cod_original_cell_volume        2559.6(10)
_cod_database_code               4108059