特殊无序晶体结构申请CCDC时系统如何显示结构

DJ_Tokyo

特殊无序晶体结构申请CCDC时系统如何显示结构

案例来源：CCDC[1] 2404292. DOI[2]: 10.5517/ccdc.csd.cc2lpvtz.

案例结构如图1所示（由ChemBioDraw[3]绘制）。

▲图1 案例结构

如图2所示为其晶体结构不对称单元ASU（asymmetry unit），除碘外的所有原子均存在特殊无序，[K(18-C-6)]片段为PART -1分组，游离的甲苯分子则以PART -2和PART-3分组做无序处理。

▲图2 案例结构ASU

对称操作后如图3所示，两个无序组分的18-C-6存在交错重叠部分。

▲图3 案例结构对称操作结果

对于这样的特殊无序晶体结构，在申请CCDC过程中，3DViewer中显示所有原子处于孤立状态，而Chemicaldiagram则非常混乱，如图4所示。

▲图4 CCDC**殊无序晶体结构呈现效果

这种情况无需理会，正常完成申请步骤即可，CCDC中的结构呈现图示不代表什么，只要CIF[4]文件没问题就行。

相关推文：

CCDC申请过程中二维结构图参考意义不大

CCDC中结构图显示错误案例1

参考文献

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