Yang, Hua Jin, Hongxiao Wang, Xinqing Liu, Ziyang Yu, Meilan Zhao, Fukun Mercado, Brandon Q. Olmstead, Marilyn M. Balch, Alan L. 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>C</i><sub>2</sub>(5)‑C<sub>82</sub> Three isomers of Sm@C<sub>82</sub> that are soluble in organic solvents were obtained from the carbon soot produced by vaporization of hollow carbon rods doped with Sm<sub>2</sub>O<sub>3</sub>/graphite powder in an electric arc. These isomers were numbered as Sm@C<sub>82</sub>(I), Sm@C<sub>82</sub>(II), and Sm@C<sub>82</sub>(III) in order of their elution times from HPLC chromatography on a Buckyprep column with toluene as the eluent. The identities of isomers, Sm@C<sub>82</sub>(I) as Sm@<i>C</i><sub><i>s</i></sub>(6)-C<sub>82</sub>, Sm@C<sub>82</sub>(II) as Sm@<i>C</i><sub>3<i>v</i></sub>(7)-C<sub>82</sub>, and Sm@C<sub>82</sub>(III) as Sm@<i>C</i><sub>2</sub>(5)-C<sub>82</sub>, were determined by single-crystal X-ray diffraction on cocrystals formed with Ni­(octaethylporphyrin). For endohedral fullerenes like La@C<sub>82</sub>, which have three electrons transferred to the cage to produce the M<sup>3+</sup>@(C<sub>82</sub>)<sup>3–</sup> electronic distribution, generally only two soluble isomers (<i>e.g.</i>, La<i>@C</i><sub>2<i>v</i></sub>(9)-C<sub>82</sub> (major) and La@<i>C</i><sub><i>s</i></sub>(6)-C<sub>82</sub> (minor)) are observed. In contrast, with samarium, which generates the M<sup>2+</sup>@(C<sub>82</sub>)<sup>2–</sup> electronic distribution, five soluble isomers of Sm@C<sub>82</sub> have been detected, three in this study, the other two in two related prior studies. The structures of the four Sm@C<sub>82</sub> isomers that are currently established are Sm@<i>C</i><sub>2</sub>(5)-C<sub>82</sub>, Sm@<i>C</i><sub><i>s</i></sub>(6)-C<sub>82</sub>, Sm@<i>C</i><sub>3<i>v</i></sub>(7)-C<sub>82</sub>, and Sm@<i>C</i><sub>2<i>v</i></sub>(9)-C<sub>82</sub>. All of these isomers obey the isolated pentagon rule (IPR) and are sequentially interconvertable through Stone–Wales transformations. carbon soot;carbon rods;Sm 2O powder;IPR;Popular C 82 Bucky Cage;sequentially interconvertable;elution times;endohedral fullerenes;pentagon rule;New Soluble Endohedral Fullerenes Utilizing;Structural Characterization;isomers;Buckyprep column;HPLC chromatography 2016-02-20
    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
10.1021/ja304867j.s001