Sun Tu, Hughes Colan E, Guo Linshuo, Wei Lei, Harris Kenneth D M, Zhang Yue-Biao, Ma Yanhang
School of Physical Science and Technology, ShanghaiTech University, Shanghai, 201210, P. R. China.
School of Chemistry, Cardiff University, Cardiff, CF10 3AT, UK.
Angew Chem Int Ed Engl. 2020 Dec 7;59(50):22638-22644. doi: 10.1002/anie.202009922. Epub 2020 Oct 6.
Structure determination of covalent organic frameworks (COFs) with atomic precision is a bottleneck that hinders the development of COF chemistry. Although three-dimensional electron diffraction (3D-ED) data has been used to solve structures of sub-micrometer-sized COFs, successful structure solution is not guaranteed as the data resolution is usually low. We demonstrate that the direct-space strategy for structure solution, implemented using a genetic algorithm (GA), is a successful approach for structure determination of COF-300 from 3D-ED data. Structural models with different geometric constraints were considered in the GA calculations, with successful structure solution achieved from room-temperature 3D-ED data with a resolution as low as ca. 3.78 Å. The generality of this strategy was further verified for different phases of COF-300. This study demonstrates a viable strategy for structure solution of COF materials from 3D-ED data of limited resolution, which may facilitate the discovery of new COF materials in the future.
以原子精度确定共价有机框架（COF）的结构是阻碍COF化学发展的一个瓶颈。尽管三维电子衍射（3D-ED）数据已被用于解析亚微米尺寸COF的结构，但由于数据分辨率通常较低，并不一定能成功解析结构。我们证明，使用遗传算法（GA）实施的直接空间结构解析策略是从3D-ED数据确定COF-300结构的一种成功方法。在GA计算中考虑了具有不同几何约束的结构模型，从分辨率低至约3.78 Å的室温3D-ED数据中成功解析出了结构。该策略对于COF-300的不同相的通用性进一步得到了验证。这项研究展示了一种从有限分辨率的3D-ED数据解析COF材料结构的可行策略，这可能有助于未来发现新的COF材料。
