This README_Parker_Thianthrene_dataset.txt file was generated on 18th February 2024 by Prof. Stewart F. Parker. ------------------- GENERAL INFORMATION ------------------- Title of Dataset: README_Parker_Thianthrene Author Information (Name, Institution, Address, Email) Principal Investigator: Prof Stewart F. Parker, ISIS Neutron and Muon Source, STFC Rutherford Appleton Laboratory, Chilton, Oxon, OX11 0QX, UK, stewart.parker@stfc.ac.uk Co-investigators: Ms Rachel H. Rushworth, Mr Matei Pascariu, Dr Mona Sarter, ISIS Neutron and Muon Source, STFC Rutherford Appleton Laboratory, Chilton, Oxon, OX11 0QX, UK Date of data collection: 22nd May 2023 (INS), Geographic location of data collection: ISIS Neutron and Muon Source, STFC Rutherford Appleton Laboratory, Chilton, Oxon, OX11 0QX, UK Information about funding sources or sponsorship that supported the collection of the data: STFC Rutherford Appleton Laboratory is thanked for funding and access to neutron beam facilities. Computing resources (time on the SCARF compute cluster for the CASTEP calculations) was provided by STFC's e-Science facility. This research has been performed with the aid of facilities at the Research Complex at Harwell, including the FT-Raman spectrometer. The authors would like to thank the Research Complex for access and support to these facilities and equipment. -------------------------- SHARING/ACCESS INFORMATION -------------------------- This dataset is licensed by the rights-holder(s) under a Creative Commons Attribution 4.0 International Licence (CC-BY): https://creativecommons.org/licenses/by/4.0/. Recommended citation for the data: R.H. Rushworth, M. Pascariu, M. Sarter and S.F. Parker (2024). Parker_Thianthrene eData: the STFC Research Data Repository (https://edata.stfc.ac.uk/ ). DOI (this can be obtained from the ‘view item’ page, under ‘URI.’). Citation for and links to publications that cite or use the data: R.H. Rushworth, M. Pascariu, M. Sarter and S.F. Parker, Royal Society Open Science (2024). Related data sets: INS database of analysed spectra: http://wwwisis2.isis.rl.ac.uk/INSdatabase/ -------------------- DATA & FILE OVERVIEW -------------------- The dataset consists of two zip files: "A-Experimental_spectra", "B-CASTEP". "A-Experimental_spectra.zip" contains the experiemntal data: DSC and vibrational spectra. The infrared, Raman and INS spectra all have a .dat extension and can be viewed with any text reader or can be loaded into programs such as Excel or Origin to display the spectra. The filename is the name of the compound and includes the temperature in Kelvin, resolution, either the number of scans or the accumulation time for the dispersive Raman data, ends in _IR for infrared, _Raman for dispersive Raman, _FT-Raman for FT-Raman and _INS for INS data. The infrared and Raman data consists of two columns of ASCII data. Column 1 is the energy transfer in wavenumber (cm-1), column 2 is the intensity (Absorbance for the infrared data, arbitrary units for the Raman data). The INS data consists of three columns: column 1 is the energy transfer in wavenumber (cm-1), column 2 is the intensity, S(Q,w) (arbitrary units), and column three is the error bar of the intensity given in column 2. There are three spectra listed sequentially in each file and separated by 0,1,2. The first "0" are the data from the backscattering detectors, "1" are the data from the forward scattering detectors and "2" is the arithmetic average of the forward and back scattering detectors. "2" is the spectrum that is normally displayed and is that shown in the Royal Society Open Science paper and on the INS database. The DSC data have a .txt extension. The first number in the filename is the heating rate in deg C per min, the second pair of numbers is the temperature range studied in deg C. Thus "Thianthrene_DSC_2 C 100-375 C.txt" contains data recorded with a 2 deg C per min ramp over the range 100-375 deg C. "B-CASTEP.zip" contains the input (Thianthrene.cell and Thianthrene.param) and output (Thianthrene.castep) from the geometry optimisation of the complete unit cell using the CASTEP (version 22.11) program. The output file includes the geometry optimised structure. The CASTEP input files (.cell and .param) and the output files (.castep and .phonon) for the vibrational calculation have the same stem ("Thianthrene") as for the geometry optimisation but have _Efield appended. The .phonon file includes both the transition energies and atomic displacements for all the atoms in each mode. The AbINS (see METHODOLOGICAL INFORMATION below) generated spectra for all the atoms and for the S-only are called "Thianthrene_solid_all.dat" and "Thianthrene_solid_S-only.dat" respectively. Similarly, the files Thianthrene_C2v.cell and Thianthrene_C2v.param, Thianthrene_C2v.castep are the input and output files of the geometry optimisation of the isolated molecule with C2v symmetry. The vibrational calculation stem is Thianthrene_C2v_Efield with input files .cell and param and output files .castep and .phonon. The file "Thianthrene_C2v.dat" contains the AbINS output. -------------------------- METHODOLOGICAL INFORMATION -------------------------- The INS spectra were measured on TOSCA at ISIS at ~20K. They were converted from time-of-flight to energy transfer using Mantid (version 4.1.0, with the rebin string "3,-0.005,500", available from: https://www.mantidproject.org/Main_Page. This is a free download). Infrared spectra were recorded in air at room temperature using a Bruker Vertex70 FTIR spectrometer, over the range 50 to 4000 cm-1 at 4 cm-1 resolution with a DLaTGS detector using 64 scans and the Bruker Diamond ATR. Spectra (50 to 4000 cm-1 at 4 cm-1 resolution) at 200 K were measured using a SpecAc low temperature Golden Gate accessory. The spectra have been corrected for the wavelength-dependent variation in pathlength using the Bruker software. FT-Raman spectra were recorded in air at room temperature with a Bruker MultiRam spectrometer using 1064 nm excitation, 4 cm-1 resolution, 500 mW laser power and 64 scans. All Fourier transform spectra used 8x zerofilling to improve the peak shape. Variable temperature (300 – 6 K) dispersive Raman spectra were recorded using 785 nm excitation with a modified Renishaw InVia spectrometer. The ab initio data were calculated using CASTEP (version 22.11, using the PBE functional, the Tkatchenko-Scheffler dispersion correction scheme on-the-fly-generated norm conserving pseudopotentials, full details are included in the .castep output files. INS spectra were generated from the ab initio results (the .phonon file for CASTEP) using the program AbINS (available within Mantid).