ISIS Neutron and Muon Source Data Journal
This is a page describing data taken during an experiment at the ISIS Neutron and Muon Source. Information about the ISIS Neutron and Muon Source can be found at https://www.isis.stfc.ac.uk.
Neutron diffraction for improving X-ray refinement protocols
Abstract: We propose the use of neutron diffraction to benchmark a newly developed X-ray refinement method based on topology-derived atomic partitioning. Neutron diffraction provides the most accurate structural and atomic displacement data, especially for hydrogen-containing systems, thus serving as the ultimate reference for evaluating novel refinement approaches. Traditional non-spherical X-ray refinement methods, such as Hirshfeld Atom Refinement, rely on partitioning schemes with empirical assumptions that can fail for polarized or charge-transfer systems. The newly developed Topology-Based Atom Refinement (T-BAR) replaces such assumptions with a mathematically rigorous, reference-free approach that improves bond lengths, charges, and ADPs, particularly in systems with strong polarization. The experiment will employ single-crystal neutron diffraction on dihydroxypyridine and a complex ruthenium hydride compound at multiple temperatures using the SXD instrument. The resulting high-quality neutron data will provide an unbiased reference for assessing the performance in Olex2. Existing high-resolution X-ray data support feasibility, and the proposed neutron measurements will enable detailed cross-validation through normal coordinate analysis and multi-temperature comparison. This work lays the foundation for future joint neutron X-ray refinements without extensive restraints and supports a forthcoming DFG-EPSRC collaborative proposal on advanced diffraction and theoretical methods.
Principal Investigator: Professor Florian Kleemiss
Experimenter: Mr Daniel Bruex
Local Contact: Dr Silvia Capelli
DOI: 10.5286/ISIS.E.RB2610099
ISIS Experiment Number: RB2610099
| Part DOI | Instrument | Public release date | Download Link |
|---|---|---|---|
| 10.5286/ISIS.E.RB2610099-1 | SXD | 15 May 2029 | Download |
Publisher: STFC ISIS Neutron and Muon Source
Data format: RAW/Nexus
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Data Citation
The recommended format for citing this dataset in a research
publication is as:
[author], [date], [title], [publisher],
[doi]
For Example:
Professor Florian Kleemiss et al; (2026): Neutron diffraction for improving X-ray refinement protocols, STFC ISIS Neutron and Muon Source, https://doi.org/10.5286/ISIS.E.RB2610099
Data is released under the CC-BY-4.0 license.
