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Published August 22, 2018 | Version v1
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Rapid structure determination of microcrystalline molecular compounds using electron diffraction (nanoArgovia Project A3EDPI)

  • 1. Paul Scherrer Institut
  • 2. TU Dortmund
  • 3. ScopeM, ETH Zuerich
  • 4. DECTRIS Ltd.

Description

The are the data linked to the publication "Rapid structure determination of microcrystalline molecular compounds using electron diffraction", 10.1002/anie.201811318. Electron Diffraction data collected with an EIGER X 1M detector (DECTRIS Ltd.).

Each tar file contains the raw files in HDF5 format, together with the XDS.INP file used for data integration. Images of the respective crystals have '_img_' in their file names. The log files for recording the stage alpha angle are included with the same name and suffix .txt. See publication for details.

NB: The meta-data in the HDF5 files have no meaning, please refer to the respective XDS.INP file for respective information.

The crystallographic data (CIF-files) have been uploaded to the ICSD (High--throughput Structural Chemistry with Electron Diffraction) and CSD (https://www.ccdc.cam.ac.uk/) respectively:

Paracetamol from Grippostad CCDC 1856579
electron structure of MBBF4 CCDC 1856580

ZSM-5 x227 CSD 1856581

ZSM-5 x331 CSD 1856582

ZSM-5 x79  CSD 1856583
ZSM-5 x811 CSD 1856584

 

Notes

Support by the Swiss-Nanoscience Institute is gratefully acknowledged, No. A12.01 A3EDPI. J.W. is supported by Swiss National Science Foundation project No. 200021-169258.

Files

filelist.txt

Files (41.9 GB)

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md5:1f529431f5ee31fe2e933b2408a7c3a3
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md5:a44f2a412a86eae160e77a61898686e9
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md5:2189ae2aec1600c89b378cd8cc5b11ab
3.6 GB Download
md5:04694d6215f483670748371a610cfc01
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md5:a04da7cdcba03cabd868011a6cb3f802
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Additional details

Related works

Is documented by
10.1002/anie.201811318 (DOI)

Funding

Applications of Electron Nanocrystallography for Organic and Macromolecular Structure Determination 200021_169258
Swiss National Science Foundation

References

  • 10.1002/anie.201811318