RODIN X-ray Diffraction Data 2360275

The zip file contains X-ray diffraction images of Hexacarbonyl tungsten, collected using Cu radiation (with a longer frame exposure time) and Rigaku instrumentation. This dataset is part of the Resource of Diffraction Images Newcastle (RODIN), intended for the teaching of crystallography. More information about RODIN can be found on the CCDC website, as well as in the following article: J. Chem. Educ. 2024, 101, 10, 4276–4281 DOI: 10.1021/acs.jchemed.4c00797 RODIN was created for educational purposes and is ideal for teaching at secondary school and University level. We also encourage its use for teaching early-stage researchers crystallographic data processing and training new diffractometer users. The diffraction images from this project can be downloaded from Zenodo and used in teaching. You can use this resource to help students understand how to go from diffraction images to a solved crystal structure. Please note that structures from these datasets are already in the Cambridge Structural Database (CSD) and you should not submit your final structure solution to the CSD or publish them, they are intended for teaching purposes only. The diffraction images are provided under a CC-BY license. This data is part of a collection of measurements of the same crystal, collected using different collection strategies. Measurements were also made using molybdenum radiation (10.5281/zenodo.11926636) and copper radiation with a shorter frame exposure time (10.5281/zenodo.11925164). There are also measurements of hexacarbonyl tungsten collected using synchrotron radiation at Diamond Light Source (10.5281/zenodo.11949828), Bruker instrumentation (10.5281/zenodo.11965992) and STOE instrumentation (10.5281/zenodo.12568724). A final structure solution for this data can be found in the CSD. The tables below summarise the data collection parameters for the experiment. General information Project Resource of Diffraction Images Newcastle (RODIN) Collection Site Newcastle University, UK Sample Label pgw240043_cu_2_2 Linked CCDC number 2360275 CSD Refcode KOVSOD05 Instrument information Instrument four-circle diffractometer Instrument type XtaLAB Synergy Dualflex HyPix-Arc 100 Instrument manufacturer Rigaku Detector Hybrid Pixel Array Detector Detector type HyPix-Arc 100 X-ray source micro-focus sealed X-ray tube X-ray source type PhotonJet (Cu) X-ray Source X-ray monochromator mirror Experimental information Collection probe x-ray Radiation type CuK\a Wavelength (Å) 1.54184 Collection temperature (K) 150.0(2) Collection pressure Sample was collected at atmospheric pressure Crystal information Chemical name Hexacarbonyl tungsten Chemical formula C6 O6 W Crystal max size (mm) 0.12 Crystal mid size (mm) 0.1 Crystal min size (mm) 0.08 Crystal colour colourless Crystal habit prism Sample preparation Re-crystallisation from solvent: Hexane Software information Software for data collection CrysAlisPro 1.171.42.90a (Rigaku OD 2023) File information The .par file in the folder has been modified from the original version (the unit cell is set to 10 10 10 90 90 90 to require the user to determine the unit cell when processing the data). The original .par file (along with *_peakhunt.tabbin and *_proffitpeak.tabbin files) can be found in the folder named ‘original’. Image folders .frames/xxx.rodhypix Image format .rodhypix (Rigaku proprietary image format) Additional files CrysAlisPro input files: ./expinfo/ ./CrysalisExpSettings.ini ./pgw240043_cu_2_2.par ./pgw240043_cu_2_2.run Crystal Images: ./movie/