Our X-ray crystallography service has over 60 years combined expertise in data collection and structure solution coupled with the speed and flexibility offered by modern diffractometers.
We provide a structure determination service to academic and commercial customers and enterprises.
A key aim is to provide you with a high quality, reliable service. We'll only charge commercial customers where we are able to generate structures that are fit for purpose.
Your results can be provided in a range of formats, from a short report to a detailed analysis of the molecular and intermolecular structural features.
Our flexible pricing structure runs on a per-structure basis, with samples screened at no charge. We're happy to negotiate on pricing for larger numbers of structural determinations.
We also offer additional services such as recrystallisation, co-crystallisation, polymorph screening, following both standardised and tailored protocols.
We offer a rapid response, secure handling of samples and data, and guarantee complete confidentiality and safeguarding of IPRs for our commercial customers.
We use an Agilent dual-source single-crystal diffractometer with a CCD detector. It's ideally suited to modern, high throughput crystallography.
Results are often available within just two days of sending us your sample.
Our crystallography suite is in an enclosed unit, with access only to authorised personnel. The transfer of your results is secure by using Newcastle University’s ‘drop-off’ facility.
Any raw data is archived to Newcastle University’s data storage facility, guaranteeing safe-keeping for the duration of a contractual period.
Sample handling flexibility
Using both molybdenum and copper radiation allows us analysis of a wider range of crystal qualities. In addition to providing access to absolute configuration determination for chiral molecules.
Potential phase changes can be easily investigated with an Oxford Cryosystems Cryostream. It allows data collection in the temperature range 80 - 450 K.
We can also handle air-sensitive samples and those subject to solvent loss. With our rapid transfer of samples from cold storage (fridge/freezer) or Schlenk line to microscope stage and diffractometer.
An internationally recognised authority oversees our commercial operations. We have expertise in a range of sample categories, including:
- organic, organometallic, inorganic complexes
- inorganic or intermetallic compounds and MOFs
Our trained researchers have over ten years experience of small molecule crystallography and a background in handling sensitive crystals.
We also have a long-standing link with Diamond Light Source, the national synchrotron facility in Oxfordshire.
All results are provided electronically and are tailored to meet your individual needs. You can choose between:
- a one page summary with the essential data and a picture of the structure
- a full description of main experimental procedures (including tables of numerical results, colour graphics of molecular structure and accounts of major structural interest)
- further analysis of results and consultancy
- advice or assistance with writing publications
Additional ServicesAdditional Services
We also offer:
- access to X-ray powder diffraction experiments, thermal analysis and crystal structure determination from crystalline powders
- recrystallisation service to improve crystal quality
- polymorph, co-crystal and solvate screening, tailored to suit the customers' needs
- report and publication writing
- ultra low temperature studies, 2 K - 290 K
- high pressure studies, ambient to 20 GPa
In the rare case that crystals are not of sufficient quality for a data collection at Newcastle, we can help. We have an excellent working relationship with the national synchrotron facilities.
We'll provide professional assistance and guidance to apply for beam time at Station I19 at the National Synchrotron Facility Diamond Light Source (DLS).
With over 70 years of combined experience, our group is extremely accompished in collecting and solving crystal structures from single crystal data.
The following examples showcase our journal publications of crystal structures show some outcomes.
An Anion-Exchangeable Hydroxide with a Cationic Inorganic Framework StructureAn Anion-Exchangeable Hydroxide with a Cationic Inorganic Framework Structure
The first anion-exchangeable framework hydroxide, Yb3O(OH)6Cl·2H2O, has been synthesized hydrothermally.
This material has a three-dimensional cationic ytterbium oxyhydroxide framework with one-dimensional channels running through the structure in which the chloride anions and water molecules are located.
The framework is thermally stable below 200 °C and can be reversibly dehydrated and rehydrated with no loss of crystallinity. Additionally, it is able to undergo anion-exchange reactions with small ions such as carbonate, oxalate, and succinate with retention of the framework structure.
Self-assembly of a bis(adeninyl)-Cu( I ) complex: a cationic nucleobase duplex mimicSelf-assembly of a bis(adeninyl)-Cu( I ) complex: a cationic nucleobase duplex mimic
The tetrahedral bis(adeninyl)–Cu(I) complex, 1, self-associates in polar solvent through complementary hydrogen-bonding interactions and appears to mimic the natural assembly of duplex DNA.
A versatile metal–organic building block for layered coordination polymersA versatile metal–organic building block for layered coordination polymers
A crystal engineering approach affords the novel crystalline coordination polymer [C3H7N6]6[Yb(C2O4)4][NO3] (1) based on the interaction between the monomeric building-block [Yb(C2O4)4]5- and melamine creating a new structural motif in lanthanide chemistry with prospects for electromagnetic properties.
Insights into hydrogen bonded aliphatic ammonium chloridesInsights into hydrogen bonded aliphatic ammonium chlorides
Remarkable structural similarities between organic co-crystals and a metal–organic coordination network
The reaction of trans-1,4-diaminocyclohexane and piperazine with hydrochloric acid in dimethylsulfoxide or water led to new co-crystals and chloride salts.
Namely trans-1,4-diammoniocyclohexane dichloride dimethylsulfoxide 1, trans(ammonio-4-amino)cyclohexane monochloride 2, and piperazinium dichloride hemihydrate 3.
The crystal structures show unexpected similarities to already noted organic and metal–organic derivatives.
Furthermore, hot-stage microscopy, variable-temperature X-ray diffraction studies, and thermoanalytical measurements revealed decomposition reactions, solvent-free reaction pathways, and phase transition at temperatures between 160 and 210 °C.
Staff in the X-ray crystallography service.
Professor William Clegg
MA PhD ScD (Cambridge)
Emeritus Professor (Senior Research Investigator)
30 years' experience in chemistry/crystallography from graduation to formal retirement.
Bill formed Newcastle Crystallography and its excellent reputation. He is still very involved into to the development of crystallography at Newcastle. He is also the Principal Investigator for a regional team of crystallographers in the north-east of England making use of Diamond Light Source beamline I19 for structural characterisation of very demanding samples. Bill published over 1150 publications.
Dr Mike Probertz
MChem (Oxford), PhD (Durham), MRSC
Lecturer in Chemistry
Mike was appointed to a lectureship in 2013 from a Senior Research Fellowship on Extreme Conditions Crystallography at Durham University.
He formally heads the crystallography group at Newcastle and brings with him more than 12 years of expertise in furthering crystallographic studies through the enhancement of experimental capabilities. Mike’s research now covers many areas but retains a particular focus on developing equipment and pushing the boundaries of in house diffraction experiments. The School of Chemistry now houses diffraction equipment capable of operating at Ultra low temperatures (2 K) and very high pressures (>20 GPa) as well as more standard equipment for routine analysis. Mike has published his work in more than 40 publications.
Dr Paul Waddell
BSc PhD (St Andrews), MRSC
Paul joined the group as the Crystallography Officer in 2014.
Paul is responsible for the day-to-day running of the crystal structure determination service, handling sample submissions from within the School of Chemistry. Paul’s work is primarily completed using the laboratory sources at Newcastle and is complemented by his work as a member of the North East X-ray Team at Diamond Light Source for submissions comprising very small and weakly-diffracting crystals.
Professor Judith Howard
Visiting Professor at the School of Chemistry
Find out how to contact the X-ray Crystallography service.
Dr Mike Probert
School of Chemistry
Newcastle upon Tyne
Contact a staff member.