Synthesis and Characterization of a Bisadduct of La@C82
Lai Feng; Takahiro Tsuchiya; Takatsugu Wakahara; Tsukasa Nakahodo; Qiuyue Piao; Yutaka Maeda; Takeshi Akasaka; Tatsuhisa Kato; Kenji Yoza; Ernst Horn; Naomi Mizorogi; Shigeru Nagase; Journal of the American Chemical Society 128 (2006) 5990–5991; doi:10.1021/ja058390i

data_4110584
_publ_section_title
;
 Synthesis and Characterization of a Bisadduct of La@C82
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              5990
_journal_page_last               5991
_journal_paper_doi               10.1021/ja058390i
_journal_volume                  128
_journal_year                    2006
_chemical_formula_sum            'C102 H36 La O8'
_chemical_formula_weight         1528.22
_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                 119.266(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.0174(17)
_cell_length_b                   15.7760(14)
_cell_length_c                   21.8635(14)
_cell_measurement_temperature    90(2)
_cell_volume                     6023.1(9)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      90(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0487
_diffrn_reflns_av_sigmaI/netI    0.0391
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            77433
_diffrn_reflns_theta_full        27.93
_diffrn_reflns_theta_max         27.93
_diffrn_reflns_theta_min         1.68
_exptl_absorpt_coefficient_mu    0.787
_exptl_absorpt_correction_T_max  0.9254
_exptl_absorpt_correction_T_min  0.8978
_exptl_crystal_density_diffrn    1.685
_exptl_crystal_F_000             3076
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.170
_refine_diff_density_min         -0.777
_refine_diff_density_rms         0.124
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1110
_refine_ls_number_reflns         14381
_refine_ls_number_restraints     1013
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0963
_refine_ls_R_factor_gt           0.0696
_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^)+(0.1051P)^2^+15.7425P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1822
_refine_ls_wR_factor_ref         0.2031
_reflns_number_gt                10645
_reflns_number_total             14381
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja058390isi20051211_035652.cif
_cod_data_source_block           p21c
_cod_original_cell_volume        6023.1(8)
_cod_database_code               4110584