DOI: 10.5281/zenodo.12090698
title: RODIN X-ray Diffraction Data 2334961

description: 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. 

The zip file contains X-ray diffraction images for 1-phenyl-3,3-bis(phenylsulfanyl)prop-2-en-1-one collected for a crystal exhibiting non-merohedral twinning. A final structure solution for this data can be found in the CSD. This structure is published in the CSD as a CSD Communication and data shared with permission of the authors: Roly J. Armstrong, Aaron D. G. Campbell, Paul G. Waddell, CSD Communication, 2024

The tables below summarise the data collection parameters for the experiment.

 

General information






Project



Repository of Diffraction Images Newcastle (RODIN)





Collection Site



Newcastle University, UK





Sample Label



rja230015_2





Linked CCDC number



2334961





CSD Refcode



GOLSOT





 

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

1-phenyl-3,3-bis(phenylsulfanyl)prop-2-en-1-one




Chemical formula



C21 H16 O S2





Crystal max size (mm)



0.20





Crystal mid size (mm)



0.11





Crystal min size (mm)



0.04





Crystal colour



yellow





Crystal habit



block





Sample preparation



Re-crystallisation from solvent: Chloroform





 

Software information






Software for data collection

CrysAlisPro 1.171.42.73a (Rigaku OD, 2022)




 

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

./rja230015_2.par

./rja230015_2.run

 

Crystal Images:

./movie/