晶体数据审稿意见-结构解析和精修描述

DJ_Tokyo

晶体数据审稿意见-结构解析和精修描述

之前，B站上有小伙伴留言如图1所示问题。

▲图1 问题描述

该审稿意见大意如下：

关于结构确定的实验部分仍然很少，现在也完全错误：“这些结构通过直接法[1]求解，并基于F2使用SHELXL[2]通过正负交替反转法[3]进行精修”。最后一句话没有意义——正负交替反转法是一种结构解析算法，不能精修结构。

正如审稿人说的，正负交替反转法是一种结构解析算法，Superflip[4]和olex2.solve[5]程序均采用该方法进行结构解析。

精修程序SHELXL使用的精修方法是最小二乘法（least square）。

有关解析程序及其对应的解析方法，精修程序及其对应的精修方法可参阅推文“晶体结构解析组内培训3(结构解析与精修程序)”或视频“晶体结构解析组内培训3(结构解析与精修程序)：https://www.bilibili.com/video/BV1Kz421a7ND”。

视频讲解请参阅：

晶体数据审稿意见-结构解析和精修描述：https://www.bilibili.com/video/BV1Sc1NY2EPd

参考文献

[1]    (a) Sheldrick, G. M. Phase Annealing in SHELX-90: Direct Methods for LargerStructures. Acta Cryst. 1990, A46, 467–473. DOI:10.1107/S0108767390000277. (b) Sheldrick, G. M.; Usón, I. Advances indirect methods for protein crystallography. Curr.Opin. Struct. Biol. 1999, 9, 643–648. DOI:10.1016/S0959-440X(99)00020-2. (c) Sheldrick, G. M., Hauptman, H. A.,Weeks, C. M., Miller, R. & Usón, I. InternationalTables for Crystallography, Vol. F, edited by E. Arnold and M. Rossmann,pp. 333 345. Dordrecht: Kluwer Academic Publishers, 2001. (d) Giacovzaao, C. Phasing in Crystallography. Oxford:IUCr/Oxford University Press, 2014.

[2]    (a) Sheldrick, G. M. SHELXL-2019/3,Program for Crystal Structure Refinement,University of Göttingen, Germany, 2019. (b) Sheldrick, G. M. A Short History of SHELX. Acta Cryst. 2008, A64, 112–122. DOI:10.1107/S0108767307043930. (c) Sheldrick, G. M. Crystal Structure Refinement with SHELXL. Acta Cryst. 2015, C71, 3–8. DOI: 10.1107/S2053229614024218. (d) Lübben, J.; Wandtke, C. M.;Hübschle, C. B.; Ruf, M.; Sheldrick, G. M.; Dittrich, B. Aspherical scatteringfactors for SHELXL – model,implementation and application. ActaCryst. 2019, A75, 50–62. DOI:10.1107/S2053273318013840.

[3]    Original articles about charge flipping: (a) Oszlanyi G.; Suto A. Ab Initio Structure Solution by ChargeFlipping. Acta Cryst. 2004, A60, 134–141. DOI: 10.1107/S0108767303027569.(b) Oszlanyi G.; Suto A. Ab Initio Structure Solution by ChargeFlipping. II. Use of Weak Reflections. ActaCryst. 2005, A61, 147–152. DOI: 10.1107/S0108767304027746. (c) Oszlányi G.; Süto A. Ab Initio Neutron Crystalography by theCharge Fliping Method. Acta Cryst. 2007, A63, 156–163. DOI: 10.1107/S0108767306055991.(d) Charge flipping in superspace: Palatinus L. Ab Initio Determination ofIncommensurately Modulated Structures by Charge Flipping in Superspace. Acta Cryst. 2004, A60, 604–610. DOI: 10.1107/S0108767304022433. (e) Low-densityelimination method: Shiono M.; Woolfson M. M. Direct-Space Methods inPhase Extension and Phase Determination. I. Low-Density Elimination. Acta Cryst. 1992, A48, 451–456. DOI: 10.1107/S010876739101471X. (f) Chargeflipping on powder diffraction data: Baerlocher Ch.; McCusker L. B.;Palatinus L. Charge Flipping Combined with Histogram Matching to Solve ComplexCrystal Structures from Powder Diffraction Data. Z. Kristallogr. 2007, 222, 47–53. DOI: 10.1524/zkri.2007.222.2.47.

[4]    (a) Palatinus, L.; Chapuis, G. SUPERFLIP – a computer program for thesolution of crystal structures by charge flipping in arbitrary dimensions. J. Appl. Cryst. 2007, 40, 786–790. DOI: 10.1107/S0021889807029238. (b) Palatinus, L.;van der Lee, A. Symmetry determination following structure solution in P1. J.Appl. Cryst. 2008, 41, 975–984. DOI:10.1107/S0021889808028185. (c) Palatinus L. Structure Solution by ChargeFlipping[M]//Uniting Electron Crystallography and Powder Diffraction.Dordrecht: Springer Netherlands, 2012: 105‒116. DOI:10.1007/978-94-007-5580-2_10.

[5]    Bourhis, L. J.; Dolomanov, O. V.; Gildea, R.J.; Howard, J. A. K.; Puschmann, H. The anatomy of a comprehensive constrained,restrained refinement program for the modern computing environment – Olex2dissected. Acta Cryst. 2015, A71, 59–75. DOI:10.1107/S2053273314022207.

声明：本文仅代表个人观点，笔者学识有限，资料整理过程中可能存在疏漏错误，请不吝指正。

如需PDF文档，请从以下链接下载：

通过网盘分享的文件：晶体数据审稿意见-结构解析和精修描述.pdf

链接: https://pan.baidu.com/s/1ka2LwPH_B7agoQ93lF_BHA 提取码: wqqp

--来自百度网盘超级会员v1的分享