Crystallographic Characterization of the Structure of the Endohedral Fullerene {Er2@C82Isomer I} with Cs Cage Symmetry and Multiple Sites for Erbium along a Band of Ten Contiguous Hexagons
Marilyn M. Olmstead; Ana de Bettencourt-Dias; S. Stevenson; Harry C. Dorn; Alan L. Balch; Journal of the American Chemical Society 124 (2002) 4172–4173; doi:10.1021/ja0116019

data_4114740
_publ_section_title
;
 Crystallographic Characterization of the Structure of the Endohedral
 Fullerene {Er2@C82Isomer I} with Cs Cage Symmetry and Multiple Sites for
 Erbium along a Band of Ten Contiguous Hexagons
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              4172
_journal_page_last               4173
_journal_paper_doi               10.1021/ja0116019
_journal_volume                  124
_journal_year                    2002
_chemical_formula_sum            'C126.7 H52.7 Cl0.9 Co Er2 N4'
_chemical_formula_weight         2056.18
_chemical_name_common            Er2@C82.Co(OEP).1.4C6H6.0.3CHCl3
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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                86.28(2)
_cell_angle_beta                 86.83(2)
_cell_angle_gamma                61.74(2)
_cell_formula_units_Z            2
_cell_length_a                   14.756(3)
_cell_length_b                   14.818(3)
_cell_length_c                   19.881(4)
_cell_measurement_temperature    111(2)
_cell_volume                     3819.4(15)
_computing_cell_refinement       'Mosflm (Leslie, A.G.W., 1992)'
_computing_data_collection       'MarControl (marUSA Inc, Evanston, IL)'
_computing_data_reduction        'Mosflm (Leslie, A.G.W., 1992)'
_computing_molecular_graphics    'SHELXTL 5, XP (Sheldrick, 1994)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      113(2)
_diffrn_measured_fraction_theta_full 0.903
_diffrn_measured_fraction_theta_max 0.903
_diffrn_measurement_device_type  'Huber goniometer, 345mm MAR Detector'
_diffrn_measurement_method       \p
_diffrn_radiation_monochromator
'Cyclindrically bent cubed root Si(311), asymmetric cut, horizontal focus'
_diffrn_radiation_source
'synchrotron, 16 pole 1.9T wiggler, SSRL BL9-1'
_diffrn_radiation_type           '16,039 eV'
_diffrn_radiation_wavelength     0.77300
_diffrn_reflns_av_R_equivalents  0.0461
_diffrn_reflns_av_sigmaI/netI    0.0650
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            20346
_diffrn_reflns_theta_full        27.38
_diffrn_reflns_theta_max         27.38
_diffrn_reflns_theta_min         2.75
_exptl_absorpt_coefficient_mu    2.492
_exptl_absorpt_correction_T_max  0.981
_exptl_absorpt_correction_T_min  0.973
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.788
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             2038
_exptl_crystal_size_max          0.01
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.851
_refine_diff_density_min         -1.549
_refine_diff_density_rms         0.187
_refine_ls_extinction_coef       0.013(4)
_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   1.928
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     919
_refine_ls_number_reflns         12169
_refine_ls_number_restraints     92
_refine_ls_restrained_S_all      1.925
_refine_ls_R_factor_all          0.1607
_refine_ls_R_factor_gt           0.1479
_refine_ls_shift/su_max          0.146
_refine_ls_shift/su_mean         0.008
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4079
_refine_ls_wR_factor_ref         0.4276
_reflns_number_gt                10278
_reflns_number_total             12169
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ja0116019.cif
_cod_data_source_block           mn1186
_cod_original_cell_volume        3819.4(13)
_cod_original_formula_sum        'C126.70 H52.70 Cl0.90 Co Er2 N4'
_cod_database_code               4114740