Single Crystal X-ray Diffraction

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 our ‘drop-off’ facility.

Any raw data is archived to our data storage facility. This guarantees safekeeping for a contractual period.

Using both molybdenum and copper radiation allows us to analyse a wider range of crystal qualities. We also provide access to absolute configuration determination for chiral molecules.

Potential phase changes can be easily investigated with an Oxford Cryosystems Cryostream. This allows data collection in the temperature range 80 - 450 K.

We can also handle air-sensitive samples and those subject to solvent loss. We offer rapid transfer of samples from cold storage (fridge/freezer) or Schlenk line to microscope 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 more than 10 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 for writing publications

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 data collection at Newcastle, we can help. We have an excellent working relationship with the national synchrotron facilities.

We'll provide professional guidance to apply for beam time at Station I19 at the National Synchrotron Facility Diamond Light Source (DLS).

Air-sensitive and other unstable or short-lived molecular entities are a day-to-day reality in many fields of synthetic chemistry.

Pyrophoric materials can combine this inherent instability with an element of risk. The challenges that must be overcome to analyse these materials ensure that any result is remarkable and may provide insights into the unstable nature of the material.

More details on how we overcome this challenge: Single-Crystal X-ray Crystallography Measurements of Pyrophoric Materials 

Single-crystal X-ray crystallography provides a three-dimensional model of the molecular entity comprising the crystal. From this, geometric parameters (interatomic distances, bond angles, etc.) can be measured. Provided these measurements are precise enough, they can be used to inform other properties of the material.

Calculating the Harmonic Oscillator Stabilisation Energy (HOSE) can provide a quantitative measure of the contribution of individual resonance structures to the overall bond length pattern of an aromatic ring. This may be useful for estimating the extent and likely pathways of charge transfer across the molecule.

How we use Harmonic Oscillator Stabilisation Energies (HOSE) calculations: Calculating HOSE from Bond Distance Measurements