Mercury CSD 2.0 – new features for the visualization and investigation of crystal structures

By Clare F. Macrae, Ian J. Bruno, J. Chisholm, P. Edgington, Patrick McCabe, E. Pidcock, L. Rodriguez-Monge, Robin Taylor, J. Streek, Peter A. Wood. 2008

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CrystalExplorer model energies and energy frameworks: extension to metal coordination compounds, organic salts, solvates and open-shell systems (2017, methodology): “Mercury (Macrae et al., 2008) was used to add H atoms for a small number of structures and, as before, all X—”
Mercury 4.0: from visualization to analysis, design and prediction (2020, methodology): “(i) The ‘Motif Search’ component (Macrae et al., 2008) reveals the frequency of occurrence for different motifs involving functional groups of a target molecule.”
The Cambridge Structural Database (2016, methodology): “As well as these services there are a number of other avenues to explore and exploit the data ranging from free lookup tools such as CellCheckCSD (Wood, 2011) to advanced search, analysis and validation tools in the CSD-System (Bruno et al., 1997, 2002, 2004; Macrae et al., 2008).”
Idealized powder diffraction patterns for cellulose polymorphs (2014, methodology): “The present work is based only on the Mercury 3.0 program, which is available in both free download and full-capability versions (Macrae et al. 2008).”
Cellulose Chemistry and Properties: Fibers, Nanocelluloses and Advanced Materials (2016, background): “The fibrillar arrangement of regenerated cellulose is different; manmade fibers also consist of elementary fibrils but with a random location in the supramolecular structure [37].”