期刊
CRYSTAL GROWTH & DESIGN
卷 19, 期 5, 页码 2604-2614出版社
AMER CHEMICAL SOC
DOI: 10.1021/acs.cgd.8b01721
关键词
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资金
- Russian Foundation for Basic Research [18-07-00183, 18-29-04010]
- Russian Ministry of Education and Science [1.6101.2017/9.10]
We describe a set of databases that bear information on geometrical and topological properties of 1 281 254 metal coordination centers and 204 828 ligands in 593 879 crystal structures of coordination compounds from the Cambridge Structural Database. These databases contain a number of structural descriptors, which are calculated according to rigorous algorithms and can be used to derive correlations of chemical composition - structure - property in an automated mode then forming a knowledge database. Many examples of such correlations and possible applications of the databases for investigation and design of coordination compounds are considered.
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