A Singly Bonded Derivative of Endohedral Metallofullerene: La@C82CBr(COOC2H5)2
Lai Feng; Tsukasa Nakahodo; Takatsugu Wakahara; Takahiro Tsuchiya; Yutaka Maeda; Takeshi Akasaka; Tatsuhisa Kato; Ernst Horn; Kenji Yoza; Naomi Mizorogi; Shigeru Nagase; Journal of the American Chemical Society 127 (2005) 17136–17137; doi:10.1021/ja055484j

data_4112098
_publ_section_title
;
 A Singly Bonded Derivative of Endohedral Metallofullerene:
 La@C82CBr(COOC2H5)2
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              17136
_journal_page_last               17137
_journal_paper_doi               10.1021/ja055484j
_journal_volume                  127
_journal_year                    2005
_chemical_formula_sum            'C91.5 H10 Br La O4 S5'
_chemical_formula_weight         1552.12
_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                 95.8990(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.4183(8)
_cell_length_b                   20.7335(15)
_cell_length_c                   21.8982(16)
_cell_measurement_temperature    93(2)
_cell_volume                     5156.8(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      93(2)
_diffrn_measured_fraction_theta_full 0.914
_diffrn_measured_fraction_theta_max 0.914
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0388
_diffrn_reflns_av_sigmaI/netI    0.0556
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            31324
_diffrn_reflns_theta_full        28.43
_diffrn_reflns_theta_max         28.43
_diffrn_reflns_theta_min         1.36
_exptl_absorpt_coefficient_mu    1.881
_exptl_absorpt_correction_T_max  0.8342
_exptl_absorpt_correction_T_min  0.8342
_exptl_crystal_density_diffrn    1.999
_exptl_crystal_F_000             3052
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         2.215
_refine_diff_density_min         -1.874
_refine_diff_density_rms         0.140
_refine_ls_extinction_coef       0.00000(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1185
_refine_ls_number_reflns         11872
_refine_ls_number_restraints     70
_refine_ls_restrained_S_all      1.086
_refine_ls_R_factor_all          0.1109
_refine_ls_R_factor_gt           0.0784
_refine_ls_shift/su_max          10.124
_refine_ls_shift/su_mean         0.009
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0819P)^2^+31.4395P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1901
_refine_ls_wR_factor_ref         0.2087
_reflns_number_gt                8466
_reflns_number_total             11872
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja055484jsi20050820_080408.cif
_cod_data_source_block           shelxl
_cod_original_formula_sum        'C91.50 H10 Br La O4 S5'
_cod_database_code               4112098