Rigaku logo
Crystallography
CrysAlisPro Tip

How to Calculate Unit Cell Standard Deviations using the Monte Carlo Simulation Tool

 

Learn how to get defensible standard deviations on your unit cell in CrysAlisPro using Monte Carlo simulations—instead of trusting the single set of bracketed SDs you get from a one-off refinement against the full peak table. In this short walkthrough (Tip of the Month), we reprocess and finalize a dataset, enable the Monte Carlo option during Data Reduction, and let the software split the integrated reflections into many random experiments. Each experiment yields a unit cell; the spread becomes your SDs. When the rescale/finalize step finishes, the metadata updates to include the simulation parameters and the Monte Carlo-derived cell with its new SDs, and those values flow straight into your final CIF for structure refinement and publication. If you want realistic error bars on the cell you report, this is the way to do it.

Presenter

Photo of Jakub Wojciechowski, PhD
Jakub Wojciechowski, PhD | Sr. Application Specialist Sales (SCX)

Rigaku Europe SE (RESE) | Neu-Isenburg by Frankfurt am Main, Germany

Dr. Jakub Wojciechowski is an application scientist working in the Rigaku Europe SE office based in Germany. Before Jakub joined Rigaku, he spent seven years as a crystallographer, research scientist and lecturer at the Łódź University of Technology in, Łódź, Poland. During this period, Jakub regularly collaborated with synthetic chemists, very often providing crucial information for publications, which is absolute structure results. Jakub is now responsible for supporting Rigaku’s clients in the Europe/Middle East/Africa region, helping them with data collection and processing, and also crystal structure publication. Want to learn more? Connect with Jakub Wojciechowski, PhD LinkedIn .

Crystallography times editor

Subscribe to the Crystallography Times newsletter

Stay up to date with single crystal analysis news and upcoming events, learn about researchers in the field, new techniques and products, and explore helpful tips.

Contact Us

Whether you're interested in getting a quote, want a demo, need technical support, or simply have a question, we're here to help.

Contact Sales
Contact Service
Office Locations