Regioselective Bis-functionalization of Endohedral Dimetallofullerene, La2@C80: Extremal La-La Distance
Midori O. Ishitsuka; Shogo Sano; Haruka Enoki; Satoru Sato; Hidefumi Nikawa; Takahiro Tsuchiya; Zdenek Slanina; Naomi Mizorogi; Michael T. H. Liu; Takeshi Akasaka; Shigeru Nagase; Journal of the American Chemical Society 133 (2011) 7128–7134; doi:10.1021/ja200903q

data_4106120
_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@dmb.chem.tsukuba.ac.jp
_publ_contact_author_fax         +81-29-853-6409
_publ_contact_author_name        'Takeshi AKASAKA'
_publ_contact_author_phone       +81-29-853-6409
_publ_section_title
;
 Regioselective Bis-functionalization of Endohedral Dimetallofullerene,
 La2@C80: Extremal La-La Distance
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              7128
_journal_page_last               7134
_journal_paper_doi               10.1021/ja200903q
_journal_volume                  133
_journal_year                    2011
_chemical_formula_sum            'C104 H27 Cl La2'
_chemical_formula_weight         1589.53
_chemical_name_common            La2@C80(CClPh)(Ad)
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 96.123(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.948(2)
_cell_length_b                   23.752(4)
_cell_length_c                   21.215(4)
_cell_measurement_reflns_used    42319
_cell_measurement_temperature    120
_cell_measurement_theta_max      54.96
_cell_measurement_theta_min      6.04
_cell_volume                     5485.2(17)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID Imaging Plate'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0803
_diffrn_reflns_av_sigmaI/netI    0.0786
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            50228
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         3.02
_exptl_absorpt_coefficient_mu    1.655
_exptl_absorpt_correction_T_max  0.7894
_exptl_absorpt_correction_T_min  0.7332
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS Sheldrick 1996'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.925
_exptl_crystal_description       block
_exptl_crystal_F_000             3128
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.363
_refine_diff_density_min         -1.122
_refine_diff_density_rms         0.121
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1075
_refine_ls_number_reflns         12529
_refine_ls_number_restraints     1191
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0987
_refine_ls_R_factor_gt           0.0571
_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^)+(0.0657P)^2^+4.4051P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1203
_refine_ls_wR_factor_ref         0.1324
_reflns_number_gt                8437
_reflns_number_total             12529
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja200903q_si_003.cif
_cod_data_source_block           La2@C80(CClPh)(Ad)
_cod_original_cell_volume        5485.3(18)
_cod_database_code               4106120