Single crystal X-ray diffraction

Contact

Marc Schmidtmann

 +49 441 798-3804

 W3 0-164

Alexander Weiz

+49 441 798-3677

W3-0-165

X-Ray Lab

 +49 441 798-3943

 W3 0-194

Single crystal X-ray diffraction

Latest

Chenghuan Liu, Marc Schmidtmann and Thomas Müller, Synthesis and exploration of a 1H-germol-1-ide/pyridine bidentate ligand, Dalton Trans., 2025, 54, 2005

Instruments

Bruker AXS D8 Venture

Bruker AXS D8 Venture under construction
Bruker AXS D8 Venture under construction
in action
in action
  • IµS 3.0 molybdemum microfocus source, multilayer optics
  • IµS 3.0 copper microfocus source, multilayer optics
  • Photon III CPAD detector
  • Oxford Cryostream 800+ (80-500 K)

Bruker AXS Apex II CCD

Bruker AXS Apex II
Bruker AXS Apex II
Zoom 1
Zoom 1
Zoom 2. Spot the small yellow crystal on the sample mount
Zoom 2. Spot the small yellow crystal on the sample mount
  • Molybdenum sealed tube, graphite monochromator
  • Apex II CCD detector
  • Kryoflex sample cooling (90-300 K)

Method

Crystals as seen through the light microscope
Crystals as seen through the light microscope
A single crystal on the sample mount (0.12 · 0.08 · 0.08 mm)
A single crystal on the sample mount (0.12 · 0.08 · 0.08 mm)
Typical diffraction image. The black dots correspond to detected X-rays
Typical diffraction image. The black dots correspond to detected X-rays
Molecular structure of a chemical compound obtained from a single crystal X-ray diffraction experiment
Molecular structure of a chemical compound obtained from a single crystal X-ray diffraction experiment

Single crystal X-ray diffraction is a tool to determine the 3-dimensional structure of matter on an atomic level. What you need is single crystals and X-rays, where the crystal is exposed to the X-rays. A crystal is highly symmetrical and ordered which, because of interference effects, results in diffraction of the X-rays. The diffracted X-rays are detected in form of spots (reflections) by a detector. Analysis of the position and intensities of these reflections allows the determination of the 3-dimensional structure of atomic or molecular compounds. XYZ coordinates are obtained for each atom which can be used to calculate bond lengths and angles amongst other geometrical parameters, all important for the chemist.

The result of the single crystal X-ray experiment is the 3-dimensional atomic or molecular structure of a compound. The compound fills up the space in the unit cell (black box in below video) which is the smallest building block to build up the visible crystal only by translation in the 3 dimensions. A typical unit cell content is shown below.

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