Topological Databases: Why Do We Need Them for Design of Coordination Polymers?

被引：90
|
作者：
Alexandrov, Eugeny V. [1 ,2 ]
Shevchenko, Alexander P. [1 ,2 ]
Blatov, Vladislav A. [1 ,2 ,3 ]
机构：
[1] Samara State Tech Univ, SCTMS, Molodogvardeyskaya St 244, Samara 443100, Russia
[2] Samara Univ, SCTMS, Ac Pavlov St 34, Samara 443011, Russia
[3] Russian Acad Sci, Samara Sci Ctr, Studencheskiy Lane 32a, Samara 443001, Russia
来源：
CRYSTAL GROWTH & DESIGN | 2019年 / 19卷 / 05期
基金：
俄罗斯基础研究基金会;
关键词：
METAL-ORGANIC FRAMEWORKS; CRYSTAL-STRUCTURES; RETICULAR CHEMISTRY; BUILDING UNITS; NETWORKS; NETS; KNOWLEDGE; PACKINGS;
D O I：
10.1021/acs.cgd.8b01721
中图分类号：
O6 [化学];
学科分类号：
0703 ;
摘要：
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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页码：2604 / 2614
页数：11
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