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首页> 外文期刊>Chemistry: A European journal >A Reinterpretation of the Crystal Structure Analysis of [K(crypt-222)]~+CF_3 ~-: No Proof for the Trifluoromethanide Ion
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A Reinterpretation of the Crystal Structure Analysis of [K(crypt-222)]~+CF_3 ~-: No Proof for the Trifluoromethanide Ion

机译：[K（Crypt-222）]〜+ CF_3〜 - ：无证据对三氟甲酰胺离子的晶体结构分析的重新替换

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摘要

Critically discussing and, if necessary, questioning results presented by other researchers has always been a vitally important process in science. Only through fruitful discourse does science arrive at broadly accepted hypotheses that finally become what we accept as scientific truth. In the spirit of this time-honored tradition, we have examined the crystal structure as well as X-ray diffraction data of the proposed compound [K(crypt-222)]~+CF_3 ~-, which has recently been published. We arrived at the conclusion that the claim of the authors to have successfully and unambiguously characterized the ionic [K(crypt-222)]~+CF_3 ~- through single-crystal X-ray diffraction is not sustainable. Even though it is possible that the original authors have indeed encountered the proposed species, the purpose of this report is to point out that the original authors cannot use the presented crystallographic data and model as proof for the existence of [K(crypt-222)]~+CF_3 ~-. The reason for our conclusion is twofold: firstly, the crystal structure was not refined to established standards of good crystallographic practice and secondly, even if best practices of structure determination are employed, the submitted diffraction data do not allow establishing conclusively the true nature of the compound at hand. Recognizing that this gives charge unbalance we have not resolved, we nevertheless suggest an alternative molecular model, [K(crypt-222)]·CHF_3, to demonstrate the ambiguity of the diffraction data submitted by the original authors. However, because of this ambiguity, it is important to point out that the purpose of this report is not (and cannot be) the determination of the true nature of the compound at hand; we would merely like to demonstrate that an alternative interpretation of the original diffraction data is possible and, hence, that the conclusion drawn by the original authors is not unambiguously supported by their own data.
机译：批判性地讨论，如有必要，其他研究人员提出的质疑结果一直是科学中的一项重大进程。只有通过富有成效的话语，科学就会受到广泛接受的假设，最终成为我们接受的科学真理。本着这种历史的传统的精神，我们已经研究了晶体结构以及最近发表的所提出的化合物[K（Crypt-222）]〜+ CF_3〜 - 的X射线衍射数据。我们得出的结论是，作者的主张成功和明确地表征了离子[k（Crypt-222）]〜+ CF_3〜 - 通过单晶X射线衍射不是可持续的。尽管原作者可能确实遇到了所提出的物种，但本报告的目的是指出，原位作者不能使用所呈现的晶体数据和模型作为存在[K（Crypt-222）的证据。 ]〜+ cf_3〜 - 。我们结论的原因是双重的：首先，晶体结构未精制到良好的结晶实践标准，其次，即使采用了结构确定的最佳实践，所提交的衍射数据也不允许确定真实的本质化合物在手。认识到这给予电荷不平衡，我们尚未解决，我们仍然建议替代分子模型[k（Crypt-222）]·chf_3，以展示原作者提交的衍射数据的模糊性。然而，由于这种歧义，重要的是指出本报告的目的不是（并且不能）的确定在手头中的化合物的真实性质;我们只想证明对原始衍射数据的替代解释是可能的，因此，由原始作者绘制的结论不是由他们自己的数据毫不明确的支持。

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