特殊无序绘图文献案例1

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特殊无序绘图文献案例1

案例来源：CCDC [1]: 2100148. DOI [2]: 10.5517/ccdc.csd.cc28hcqw.Small Struct. 2022, 3, 2100133. DOI: 10.1002/sstr.202100133.

配体为偶氮苯-4,4'-二羧酸 [3]（H2ABDC, azobenzene-4,4'-dicarboxylicacid, CAS: 586-91-4, CCDC: 750597; H2ABDC·2H2O [4]: CCDC: 624070, DOI: 10.5517/ccnyd98.），其结构如图1所示（由ChemBioDraw[5]绘制）。

▲图1 偶氮苯-4,4'-二羧酸结构

CCDC 2100148不对称单元（ASU, asymmetric unit）结构如图2所示（由Olex2[6]呈现），其完整结构如图3所示（在Olex2中先用“grow”指令得到主体结构，再用“grow -w”（grow和-w之间有一个空格）指令得到其余氯负离子，参阅视频“Olex2基操-Grow主体分子后接着Grow溶剂分子：https://www.bilibili.com/video/BV1YP411K7zf”），结构中偶氮苯-4,4'-二羧酸二负离子配体除羧基外得部分存在特殊无序，其第二组分由对称操作产生，无法通过指令删除，也无法通过编辑CIF [7]文件中原子列表进行删除，如果想要删除第二组分，须得在作图时手动逐个原子删除，不过也可以保留，不删除第二组分，论文中就没有删除（不过删除（隐藏）了氯负离子），如图4所示。

▲图2 CCDC 2100148不对称单元结构

▲图3 CCDC 2100148完整结构

▲图4 论文中CCDC 2100148结构绘图（保留无序全部组分）

相关视频：

文献特殊无序建模解读1：https://www.bilibili.com/video/BV1iwkUBeEH1

如需论文和CIF文件，请从以下链接下载：

链接:https://pan.baidu.com/s/13ldkKWrhzSyfDXnbif-HUg?pwd=ubhn

提取码: ubhn

参考文献

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