This README_Parker_MetMet_dataset.txt file was generated on 1st June 2020 by Prof. Stewart F. Parker. ------------------- GENERAL INFORMATION ------------------- Title of Dataset: README_Parker_MetMet 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: Dr Nicholas P. Funnel, ISIS Neutron and Muon Source, STFC Rutherford Appleton Laboratory, Chilton, Oxon, OX11 0QX, UK Prof Kenneth Shankland, Dr Elena Kabova, Reading School of Pharmacy, PO Box 226, Whiteknights, Reading, RG6 6AP, UK Dr Thomas Häußner, Dr Hans-Joachim Hasselbach, Dr Sascha Braune, Dr Christoph Kobler, Evonik Nutrition & Care GmbH, Rodenbacher Chaussee 4, D-63457 Hanau-Wolfgang, Germany Dr Peter W. Albers, Evonik Technology and Infrastructure GmbH, Rodenbacher Chaussee 4, D-63457 Hanau-Wolfgang, Germany Date of data collection: 26th February 2017 and 1st July 2018 (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: This work was supported by Evonik Industries AG 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, N.P. Funnel, K. Shankland, E. Kabova, T. Häußner, H.-J. Hasselbach, S. Braune, C. Kobler and P.W. Albers (2020). Parker_MetMet 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: S.F. Parker, N.P. Funnel, K. Shankland, E. Kabova, T. Häußner, H.-J. Hasselbach, S. Braune, C. Kobler and P.W. Albers, Scientific Reports 11 (2021) 458 [doi: 10.1038/s41598-020-80385-z]. 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 2004932 for DL-LD-methionyl-methionine and CCDC 2004931 for DD-LL-methionyl-methionine. -------------------- DATA & FILE OVERVIEW -------------------- The dataset consists of this README file and 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. The crystal data is summarised in the file: Crystallography tables for paper.pdf. "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. -------------------------- METHODOLOGICAL INFORMATION -------------------------- Single crystal X-ray diffraction data were collected from suitable crystals at 150 K Oxford Diffraction Gemini diffractometer, using Cu K incident radiation, with the crystal held at a temperature of 150 K using an Oxford Instruments Cryojet device. The Olex2 system software was used to solve the crystal structure. Powder X-ray data was carried out using a Bruker D8 Advance diffractometer equipped with a LynxEye detector and monochromatic Cu Kα1 (λ = 1.54056 Å) radiation, operating in transmission capillary mode. Structure indexing and structure solution were performed using the DASH software package and subsequent optimisation using QuantumEspresso. 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 with 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).