This README_Parker_Li-K-methanesulfonates_dataset.txt file was generated on 10th March 2020 by Prof. Stewart F. Parker. ------------------- GENERAL INFORMATION ------------------- Title of Dataset: README_Parker_Li-K-methanesulfonates 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 Emilie Revill-Hivet, Europa School UK, Thame Lane, Culham OX14 3DZ, UK Dr Daniel W. Nye and Dr Matthias J. Gutmann, ISIS Neutron and Muon Source, STFC Rutherford Appleton Laboratory, Chilton, Oxon, OX11 0QX, UK Date of data collection: 26-29th June 2019 (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: S.F. Parker, E. Revill-Hivet, D.W. Nye and M.J. Gutmann (2020). Parker_Li-K-methanesulfonates 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: SF Parker, E. Revill-Hivet, D. Nye and M. Gutmann, Royal Society Open Science (2020). Related data sets: INS database of analysed spectra: http://wwwisis2.isis.rl.ac.uk/INSdatabase/ The structures have been deposited as cif files with the Cambridge Structural Database. Deposit numbers are: CCDC 1989314 for K(CH3SO3) and CCDC 1989315 for Li(CH3SO3) -------------------- DATA & FILE OVERVIEW -------------------- The dataset consists of three zip files: "A-Crystallographic_information", "B-Experimental_spectra", "C-CASTEP", . "A-Crystallographic_information.zip" contains cif files of the structures. These can be read by any text reader or loaded into any suitable program e.g. Jmol (available from: http://jmol.sourceforge.net/ ) to display the structure. "B-Experimental_spectra.zip" contains the vibrational spectra: infrared, Raman and INS, 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 ends in _IR for infrared, _Raman for 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. "C-CASTEP.zip" contains the input (.cell and .param) and output (.castep) from the geometry optimisation using the CASTEP (version 17.21) 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 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 .phonon files for the calculations of the isotopomers are also included. These include the mass of the isotopomer in the title. -------------------------- METHODOLOGICAL INFORMATION -------------------------- Single crystal X-ray diffraction data were collected from suitable crystals at 150 K with the Mo Kα wavelength using a Rigaku Oxford diffraction Xtalab Synergy S instrument equipped with a liquid nitrogen stream and hybrid pixel array detector (HyPix). The JANA2006 software was used to solve the crystal structure using the built-in charge-flipping algorithm. 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 ). Infrared spectra were recorded in air at room temperature using a Bruker Vertex70 FTIR spectrometer, over the range 100 to 4000 cm-1 at 4 cm-1 resolution with a DLaTGS detector using 64 scans and the Bruker Diamond ATR. 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. The ab initio data were calculated CASTEP (version 17.21, using the PBE functional and 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 either the programs ACLIMAX or AbINS (available within Mantid).