Structure determination from powder data: Mogul and CASTEP

Determination of a complex crystal structure in the absence of single crystals: analysis of powder X-ray diffraction data, guided by solid-state NMR and periodic DFT calculations, reveals a new 2′-deoxyguanosine structural motif† †The experimental datasets for this study and the magres output (.magres) files from the CASTEP calculations are available from the Cardiff University data catalogue at http://doi.org/10.17035/d.2017.0031643370 ‡ ‡Electronic supplementary information (ESI) available. CCDC 1535685. For ESI and crystallographic data in CIF or other electronic format see DOI: 10.1039/c7sc00587c Click here for additional data file. Click here for additional data file.

s13.m36.o3 Mogul: Rapid Retrieval of Molecular Geometry Information From a Crystallographic Database

The Cambridge Structural Database (CSD) currently contains over 310,000 structure determinations for small molecule organic and organometallic compounds, and thus is a good source of information on molecular geometries and conformational preferences. The program Mogul (Molecular Geometry Library) has been developed by the CCDC to provide rapid access to this information with full statistics. To...

Developing Lightweight Application Execution Mechanisms in Grids

CASTEP is an application which uses the density functional theory to calculate atomistic structure and physical properties of materials and molecules. This paper investigates the execution mechanisms for running CASTEP applications using grid resources. First, a lightweight execution environment is developed for CASTEP, so that the CASTEP applications can be run on any grid computing resource w...

Hunting for hydrogen: random structure searching and prediction of NMR parameters of hydrous wadsleyite† †Electronic supplementary information (ESI) available: Further information on the structures generated by AIRSS, alternative structural models, supercell calculations, total enthalpies of all computed structures and further information on 1H/2H NMR parameters. Example input and all raw output files from AIRSS and CASTEP NMR calculations are also included. See DOI: 10.1039/c6cp01529h Click here for additional data file.

IN THIS ISSUE Structure Determination from Powder Diffraction Data

CPD chairman’s message, Paolo Scardi 2 Editor’s message, Bill David 2 CPD projects: 3 Quantitative Phase Analysis RR, Ian Madsen Size-Strain RR, Davor Balzar WWW sites related to Powder Diffraction 3 IUCr Commission on Powder Diffraction 4 Structure determination from powder diffraction data Revisiting the 1998 SDPD Round Robin 7 A Le Bail and L M D Cranswick A 117-atom structure from powder di...