The Structure of Ba@C<sub>74</sub>.

Reich, A.; Panthöefer, Martin; Modrow, Hartwig; Wedig, Ulrich; Jansen, Martin

doi:10.1002/chin.200505026

Cited by 2 publications

(3 citation statements)

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“…Single crystals of BaC 74 ÁCo(OEP)Á2C 6 H 6 were synthesized as described in Reich et al (2004). The intensity data of a suitable single crystal were collected at the beamline X3a1 at the National Synchrotron Light Source in Brookhaven, New York.…”

Section: Structure Determination 21 Structure Solution and Preliminmentioning

confidence: 99%

“…Yet, due to the high number of parameters necessary to describe this fullerene molecule, the parameterto-data ratio was disadvantageous for the re®nement process and led to unreasonable CÐC distances and angles. Therefore, a rigid body was constructed from the results of quantumchemical molecular structure optimizations of the C 2À 74 dianion (see Reich et al, 2004) and the C 74 molecule located before was replaced.…”

Section: Structure Determination 21 Structure Solution and Preliminmentioning

confidence: 99%

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Strategies for the structure determination of endohedral fullerenes applied to the example of Ba@C₇₄·Co(octaethylporphyrin)·2C₆H₆

Friese

Panthöfer

et al. 2004

Acta Crystallogr Sect B

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The structure determination of endohedral fullerenes is complicated because of the high degree of disorder which may affect the different structural components, e.g. the endohedral atom/molecule, the fullerene cage and solvent molecules. Even worse, the data-to-parameter ratio and, in particular, the scattering power is low. Different strategies are employed to deal with these problems. The observed fraction of the reciprocal lattice may be increased by means of synchrotron diffraction studies. The number of parameters may be reduced by applying rigid-body refinement strategies and by restricting the displacement parameters in the framework of the TLS approach. In the first section, we will give a short overview of the structure determinations of endohedral fullerenes from single-crystal data and discuss the severe problems one may encounter. Then we will give an example of a successful structure analysis of a metal-containing endohedral fullerene, i.e. Ba@C(74)xCo(OEP)x2C(6)H(6) (OEP = octaethylporphyrin). Several strategies of refinement, beyond the black box level, have been checked and compared, e.g. TLS, split-atom models, twin and single crystal models, anharmonic displacement parameters, and rigid-body models.

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Section: Structure Determination 21 Structure Solution and Preliminmentioning

confidence: 99%

Section: Structure Determination 21 Structure Solution and Preliminmentioning

confidence: 99%

Strategies for the structure determination of endohedral fullerenes applied to the example of Ba@C₇₄·Co(octaethylporphyrin)·2C₆H₆

Friese

Panthöfer

et al. 2004

Acta Crystallogr Sect B

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“…It is also found that the group II elements, including Ca, Sr and Ba, can be applied to form the corresponding mono‐EMF ions. EMFs of Ca @ C 82 , Ca @ C 84 , Ba @ C 74 , Ca @ C 94 and others have been reported to be separated and characterized . However, the method of arc discharge is not as effective in the case of alkali metals.…”

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Generation of (M = K, Rb, Cs, 2n = 80–220) by laser ablation of graphene

Bao

Kong

2015

Rapid Comm Mass Spectrometry

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Metallofullerene ions of M@C(2n)+ (M = K, Rb, Cs, 2n = 80-220) were generated by laser ablation of graphene and corresponding metal salts. Compared with previous results of alkaline earth metals, the yields of EMF ions are generally lower. However, for large-sized EMF ions, the relative intensities of EMF ions to their corresponding fullerene ions I(M@C(2n)+)/ I(C(2n)+) generally increase with the increase in cluster sizes, which is opposite to the trend observed for alkaline earth metals.

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The Structure of Ba@C₇₄.

Abstract: Structure K 9000The Structure of Ba@C 74 . -(REICH, A.; PANTHOEFER, M.; MODROW, H.; WEDIG, U.; JANSEN*, M.; J.

Cited by 2 publications

References 1 publication

Strategies for the structure determination of endohedral fullerenes applied to the example of Ba@C₇₄·Co(octaethylporphyrin)·2C₆H₆

Strategies for the structure determination of endohedral fullerenes applied to the example of Ba@C₇₄·Co(octaethylporphyrin)·2C₆H₆

Generation of (M = K, Rb, Cs, 2n = 80–220) by laser ablation of graphene

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The Structure of Ba@C74.

Abstract: Structure K 9000The Structure of Ba@C 74 . -(REICH, A.; PANTHOEFER, M.; MODROW, H.; WEDIG, U.; JANSEN*, M.; J.

Cited by 2 publications

References 1 publication

Strategies for the structure determination of endohedral fullerenes applied to the example of Ba@C74·Co(octaethylporphyrin)·2C6H6

Strategies for the structure determination of endohedral fullerenes applied to the example of Ba@C74·Co(octaethylporphyrin)·2C6H6

Generation of (M = K, Rb, Cs, 2n = 80–220) by laser ablation of graphene

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The Structure of Ba@C₇₄.

Strategies for the structure determination of endohedral fullerenes applied to the example of Ba@C₇₄·Co(octaethylporphyrin)·2C₆H₆

Strategies for the structure determination of endohedral fullerenes applied to the example of Ba@C₇₄·Co(octaethylporphyrin)·2C₆H₆