%0 Generic %A Yang, Hua %A Jin, Hongxiao %A Wang, Xinqing %A Liu, Ziyang %A Yu, Meilan %A Zhao, Fukun %A Mercado, Brandon Q. %A Olmstead, Marilyn M. %A Balch, Alan L. %D 2016 %T X‑ray Crystallographic Characterization of New Soluble Endohedral Fullerenes Utilizing the Popular C82 Bucky Cage. Isolation and Structural Characterization of Sm@C3v(7)‑C82, Sm@Cs(6)‑C82, and Sm@C2(5)‑C82 %U https://acs.figshare.com/articles/dataset/X_ray_Crystallographic_Characterization_of_New_Soluble_Endohedral_Fullerenes_Utilizing_the_Popular_C_sub_82_sub_Bucky_Cage_Isolation_and_Structural_Characterization_of_Sm_i_C_i_sub_3_i_v_i_sub_7_C_sub_82_sub_Sm_i_C_i_sub_i_s_i_sub_6_C_sub_82_sub_and_Sm_i_/2492206 %R 10.1021/ja304867j.s001 %2 https://acs.figshare.com/ndownloader/files/4135069 %K carbon soot %K carbon rods %K Sm 2O powder %K IPR %K Popular C 82 Bucky Cage %K sequentially interconvertable %K elution times %K endohedral fullerenes %K pentagon rule %K New Soluble Endohedral Fullerenes Utilizing %K Structural Characterization %K isomers %K Buckyprep column %K HPLC chromatography %X Three isomers of Sm@C82 that are soluble in organic solvents were obtained from the carbon soot produced by vaporization of hollow carbon rods doped with Sm2O3/graphite powder in an electric arc. These isomers were numbered as Sm@C82(I), Sm@C82(II), and Sm@C82(III) in order of their elution times from HPLC chromatography on a Buckyprep column with toluene as the eluent. The identities of isomers, Sm@C82(I) as Sm@Cs(6)-C82, Sm@C82(II) as Sm@C3v(7)-C82, and Sm@C82(III) as Sm@C2(5)-C82, were determined by single-crystal X-ray diffraction on cocrystals formed with Ni­(octaethylporphyrin). For endohedral fullerenes like La@C82, which have three electrons transferred to the cage to produce the M3+@(C82)3– electronic distribution, generally only two soluble isomers (e.g., La@C2v(9)-C82 (major) and La@Cs(6)-C82 (minor)) are observed. In contrast, with samarium, which generates the M2+@(C82)2– electronic distribution, five soluble isomers of Sm@C82 have been detected, three in this study, the other two in two related prior studies. The structures of the four Sm@C82 isomers that are currently established are Sm@C2(5)-C82, Sm@Cs(6)-C82, Sm@C3v(7)-C82, and Sm@C2v(9)-C82. All of these isomers obey the isolated pentagon rule (IPR) and are sequentially interconvertable through Stone–Wales transformations. %I ACS Publications