This folder contains X-ray total scattering data described in the paper
Polymorphism in magic sized Au144(SR)60 clusters, Kirsten M. Ø. Jensen, Pavol Juhás, Marcus A. Tofanelli, Christine L. Heinecke, Gavin Vaughan, Christopher J. Ackerson, and Simon J. L. Billinge, Nature Communications, 2016, http://dx.doi.org/10.1038/ncomms11859.
The samples, data acquisition and data reduction processes are described in detail therein.
This folder contains the following data files:
- Au144PET_100K_APS.chi
- Au144PET_100K_APS.gr
- Au144SC4_100K_APS.chi
- Au144SC4_100K_APS.gr
- Au144SC6_100K_APS.chi
- Au144SC6_100K_APS.gr
- Au144SC12_100K_APS.chi
- Au144SC12_100K_APS.gr
- Kapton_APS.chi
- Au144pMBA_100K_ESRF.chi
- Au144pMBA_100K_ESRF.gr
These datasets were measured from 5 different samples Au144(PET)60, Au144(SC4)60, Au144(SC6)60, Au144(SC12)60 and Au144(pMBA)60, as stated in the file names. All scattering data were measured at 100 K. The first 4 datasets were obtained at the 11-ID-B beamline of the Advanced Photon Source (APS), with a wavelength of 0.143 Å. The data are provided in plain text format as integrated total scattering intensities versus Q [1/nm] in .chi files and as reduced pair distribution functions (PDF-s) in .gr files. The data in Kapton_APS.chi are background scattering intensities to be used with the APS data. The last dataset, Au144pMBA_100K_ESRF, was obtained at the European Synchrotron Radiation Facility (ESRF) beamline ID11 using X-ray wavelength of 0.177 Å. Here, the background has already been subtracted.
The folder also contains atom coordinates for the 114-atom gold core and different staple configurations that are shown in the Supplementary Information:
- Au114_dec6341.xyz
- Au144_MD6341surface1.xyz
- Au144_MD6341surface2.xyz
- Au144_MD6341surface3.xyz
- Au144_MD6341surface4.xyz
- Au144_MD6341surface5.xyz
- Au144_MD6341surface6.xyz
- Au144_MD6341surface7.xyz
- Au144_MD6341surface8.xyz
Please contact Prof. Simon J. L. Billinge [email protected] from Columbia University for any questions regarding the data and their use.