Kilobytes of kilopascals: high-pressure depositions of the Cambridge Structural Database

Author(s):  
Michal Kaźmierczak ◽  
Ewa Patyk-Kaźmierczak

The Cambridge Structural Database (CSD) is the largest repository of crystal structures of organic and metal–organic compounds, containing over 1.1 million entries. Over 3300 of the deposits are structures determined under high pressure, with the number being strongly affected by the experimental requirements of the high-pressure techniques. Nevertheless, it still presents a population sufficiently representative for statistical data mining. In this work, an in-depth analysis of this population is presented, showing where contributors of high-pressure depositions come from, which journals high-pressure structures are published in, and also providing information on some trends in high-pressure crystallography and how they have changed over the years elucidated from data collected in the CSD. The ultimate goal of this article is to bring the high-pressure crystallography content in the CSD to a wider audience of scientists.

2020 ◽  
Vol 11 (32) ◽  
pp. 8373-8387 ◽  
Author(s):  
Peyman Z. Moghadam ◽  
Aurelia Li ◽  
Xiao-Wei Liu ◽  
Rocio Bueno-Perez ◽  
Shu-Dong Wang ◽  
...  

Large-scale targeted exploration of metal–organic frameworks (MOFs) with characteristics such as specific surface chemistry or metal-cluster family has not been investigated so far.


2004 ◽  
Vol 76 (5) ◽  
pp. 959-964 ◽  
Author(s):  
J. Karolak-Wojciechowska ◽  
A. Fruzinski

Based on our contemporary studies on the structures of biologically active molecules, we focus our attention on the aliphatic chain and its conformation. That flexible spacer definitely influenced the balanced position of all pharmacophoric points in molecules of biological ligands. The one atomic linker and two or three atomic spacers with one heteroatom X =O, S, CH2, NH have been taken into account. The conformational preferences clearly depend on the heteroatom X. In the discussion, we utilize our own X-ray data, computation chemistry methods, population analysis, and statistical data from the Cambridge Structural Database (CSD).


2005 ◽  
pp. 381-408
Author(s):  
Amanda White ◽  
Praveen Kumar

Author(s):  
Jan-Joris Devogelaer ◽  
Hugo Meekes ◽  
Elias Vlieg ◽  
René de Gelder

To obtain a better understanding of which coformers to combine for the successful formation of a cocrystal, techniques from data mining and network science are used to analyze the data contained in the Cambridge Structural Database (CSD). A network of coformers is constructed based on cocrystal entries present in the CSD and its properties are analyzed. From this network, clusters of coformers with a similar tendency to form cocrystals are extracted. The popularity of the coformers in the CSD is unevenly distributed: a small group of coformers is responsible for most of the cocrystals, hence resulting in an inherently biased data set. The coformers in the network are found to behave primarily in a bipartite manner, demonstrating the importance of combining complementary coformers for successful cocrystallization. Based on our analysis, it is demonstrated that the CSD coformer network is a promising source of information for knowledge-based cocrystal prediction.


Author(s):  
Pedro J. García-Laencina ◽  
M. Ángeles Varela-Jul ◽  
José L. Roca-González ◽  
Carmen de Nieves-Nieto ◽  
Joaquín Roca-Dorda

Sign in / Sign up

Export Citation Format

Share Document