Small molecule crystallography uses X-ray diffraction in the determination and study of the three dimensional structure of a material at the atomic and molecular scale. A single crystal of the sample is required and the resulting X-ray structures provide a to scale 3D visual map of the atom types, their relative arrangement and how they are connected in space.
The crystal samples studied are typically, inorganic, organic or organo-metallic compounds, primarily from research in the disciplines of chemistry, geology and physics.
As small molecule X-ray crystallography becomes more automated and routine, there is increasing interest in the study of more difficult and specialist materials where the high brilliance Excillum MetalJet X-ray source is desirable. Use of the MetalJet typically means shorter experiment times, faster structures and higher throughput of samples. Small and weakly diffracting crystals, diffract more strongly providing higher quality data, whilst sensitive crystals can be measured faster with the MetalJet and suffer less degradation accordingly. Twinned crystal data can be more strongly defined using a MetalJet, making it more easily identified and potentially handled. Very weak diffraction effects, inherent to incommensurates, diffuse scattering samples, quasi-crystals and high pressure samples become stronger and may be more readily measured and investigated using the high brilliance X-rays of a MetalJet.
MetalJet for small molecule crystallography
The MetalJet is Excillum’s patented, high-brilliance micro-focus X-ray source. It uses a fast-flowing liquid jet of metal instead of a solid anode metal target, thereby allowing a greater power loading to be placed on the metal target. The high-speed jet efficiently transports heat away from the interaction point and quickly regenerates the alloy. In this way, the MetalJet can generate a much higher-brilliance than conventional solid anode X-ray tubes.
Features and benefits
Extreme microfocus source power, with ~10x higher brilliance than conventional microfocus X-ray tubes
Small, adjustable and well-defined X-ray spot
Stable X-ray emission and spot position, which is essential for long-time measurements
User-friendly Graphical User Interface with remote control through TCP/IP protocol for full control of source settings
User selectable e-beam size and position on the metal-jet enables variable take-off angle, to adjust X-ray spot size, flux and spectrum hardness
Advanced e-beam technology and algorithm for internal absolute spot size calibration in micrometers
Unique target material enables the use of characteristic lines
Optional dual-port mode, enables two setups from the same source
Tin (IV) compounds are interesting as potential catalysts and pharmaceuticals due to their biological activity. As part of a drive to understand these compounds, researchers at the Universities of Montreal, Cheikh Anta Diop and Bourgogne determined the crystal structure of a 50 μm crystal of [Sn(C2O4)Cl3(H2O)].(C4H7N2) using a MetalJet X-ray source.
• Crystal size: 0.05 x 0.04 x 0.04 mm3
• R1 = 6.2%
Researchers at the University of Hong Kong determined the crystal structure of a tiny crystal of C23H14F3N3ORh·CF3O3S using a Bruker Diffractometer with an Excillum MetalJet mounted, using Ga Kα, radiation (λ = 1.34138Å).
Application scientists at Bruker AXS used an Excillum MetalJet integrated into a Bruker D8 VENTURE diffractometer to successfully determine the absolute configuration of (2S)-(−)-2,2’-Oxybis(octahydro-7,8,8-trimethyl-4,7-methanobenzofuran), a light atom structure, where the heaviest atoms are three oxygen atoms.
• Flack x = 0.024(39) (Parsons‘) • Completeness: 96%
• Crystal size: 0.15 x 0.05 x 0.04 mm3 • Redundancy: 4
• Experiment time: 4 hours • R1 = 3.18%
• Resolution: 0.75 Å
A group of researchers from the University of Montreal recently determined the crystal structure of the heavily absorbing compound [Au(PPh3) (S2CNMe2)] using an Excillum MetalJet source integrated into a Bruker D8 VENTURE. The compound was part of a study of materials based on d10 configured gold (I) compounds which have potential application in the area of luminescent sensors.
• Crystal size: 0.08 x 0.04 x 0.04 mm3
• R1 = 3.94
• Absorption coefficient μ (Ga Kα ) = 10.57 mm-1
Researchers at the University of Basel have used an Excillum MetalJet mounted on a STOE diffractometer to study the crystal structures of a series of extended three dimensional metal network structures including [Zn2Br4(L)]n. This structure exhibited long unit cell edges and a large unit cell volume of 28133.2(9) Å3.
• a = 35.9593(6) Å • c = 25.1227(3) Å
• b = 35.9593(6) Å • R1= 8.98%
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