RODIN X-ray Diffraction Data 2360264

The zip file contains X-ray diffraction images of Benzophenone. 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. 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 pgw240020 Linked CCDC number 2360264 CSD Refcode BPHENO22 Instrument information Instrument four-circle diffractometer Instrument type XtaLAB Synergy Single source at home/near HyPix-Arc 100 Instrument manufacturer Rigaku Detector Hybrid Pixel Array Detector Detector type HyPix-Arc 100 X-ray source fine-focus sealed X-ray tube X-ray source type Enhance (Cu) X-ray Source X-ray monochromator graphite 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 Benzophenone Chemical formula C13 H10 O Crystal max size (mm) 0.12 Crystal mid size (mm) 0.11 Crystal min size (mm) 0.07 Crystal colour colourless Crystal habit block Sample preparation Re-crystallisation from solvent: Methanol 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 ./pgw240020.par ./pgw240020.run Crystal Images: ./movie/