Shelx程序及其相应Bruker版本

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Shelx程序及其相应Bruker版本

常有小伙伴询问如图1‒2所示问题。

▲图1 问题描述

▲图2 问题描述

其实ShelXS对应XS，ShelXD对应XM，ShelXT对应XT，ShelXL对应XL，其中有Shel的是SHELX程序，另外的是对应的Bruker版本。两者有一套即可。

将SHELX程序shelxs.exe（SHELXS）重命名为xs.exe（XS）即可得其Bruker版本。

将SHELX程序shelxd.exe（SHELXD）重命名为xm.exe（XM）即可得其Bruker版本。

将SHELX程序shelxt.exe（SHELXT）重命名为xt.exe（XT）即可得其Bruker版本。

将SHELX程序shelxl.exe（SHELXL）重命名为xt.exe（XL）即可得其Bruker版本。

⸢结构解析程序⸥（structure solution program）

常见结构解析程序如下：

解析程序	解析算法	参考文献
shelxt.exe  (SHELX)    xt.exe  (Bruker)	Intrinsic  Phasing（本征定相法）	SHELXT[1]
shelxs.exe  (SHELX)    xs.exe  (Bruker)	Direct  Methods（直接法）	SHELXS[2]; Direct Methods[3]; Patterson Method[4]
	Patterson  Method（重原子法）
	Structure  Expansion（结构扩展法）
shelxd.exe  (SHELX)    xm.exe  (Bruker)	Dual Space（双空间法）	SHELXD[5]
superflip.exe	Charge  Flipping（正负交替反转法）	Superflip[6]; Olex2[7];  Charge Flipping[8]
olex2.solve  (Olex2)
sir2019.exe	Standard  Direct Methods（SDM，标准直接法）    Modern  Direct Methods（MDM，现代直接法）    Vive la  Différence（VLD）    Automatic  Patterson Deconvolution（APD）	SIR2019[9]; SDM[10]; MDM[11]; VLD[12];  APD[13]

⸢结构精修程序⸥（structure refinement program）

常见结构精修程序如下：

精修程序	精修方法	参考文献
shelxl.exe  (SHELX)    xl.exe  (Bruker)	Least-Square（最小二乘法）    Conjugate  Gradient Least-Square（共轭梯度最小二乘法）	SHELXL[14]
olex2.refine  (Olex2)	G-N（Gauss-Newton，全矩阵最小二乘法）    L-M（Levenberg-Marquardt，区块精修法）	Olex2[7]

相关视频：

Shelx程序及其相应Bruker版本：https://www.bilibili.com/video/BV1RW421972N

参考文献

[1] Sheldrick,  G. M. SHELXT – Integrated  Space-Group and Crystal Structure Determination. Acta Cryst. 2015, A71, 3–8. DOI:  10.1107/S2053273314026370.    [2] Sheldrick, G.  M. SHELXS-97, Program for Crystal Structure Solution. University of Göttingen,  Germany, 1997.    [3] (a)  Sheldrick, G. M. Phase Annealing in SHELX-90:  Direct Methods for Larger Structures. Acta  Cryst. 1990, A46, 467–473. DOI: 10.1107/S0108767390000277. (b) Usón, I.; Sheldrick, G. M. Advances  in direct 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. International Tables for Crystallography,  Vol. F, edited by E. Arnold and M. Rossmann, pp. 333–345. Dordrecht: Kluwer  Academic Publishers, 2001. (d) Giacovazzo. C. International Tables for Crystallography (2008). Vol. B, ch. 2.2, pp. 215–243. (e)  Giacovzaao, C. Phasing in  Crystallography. 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