Rapid structure determination of microcrystalline molecular compounds using electron diffraction (nanoArgovia Project A3EDPI)
Creators
-
Tim Gruene1
- Julian T. C. Wennmacher1
- Julian J. Holstein2
- Christian Zaubitzer3
- Jonas Heidler1
- Ariane Fecteau-Lefebvre4
- Sacha De Carlo5
- Elisabeth Müller1
- Kenneth N. Goldie4
- Irene Regeni2
- Teng Li6
- Gustavo Santiso-Quinones7
- Gunther Steinfeld7
- Stephan Handschin3
- Jeroen A. van Bokhoven6
- Guido H. Clever2
- Radosav Pantelic5
- 1. Paul Scherrer Institut
- 2. TU Dortmund
- 3. ScopeM, ETH Zuerich
- 4. C-CINA, University Basel
- 5. DECTRIS Ltd.
- 6. ETH Zurich
- 7. Crystallise! AG, Schlieren, CH
Contributors
Contact person:
Data collectors:
Data curator:
Researchers:
Sponsor:
- 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
Files
filelist.txt
Files
(41.9 GB)
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