This README_Parker-Fe2CO9_dataset.txt file was generated on 24th February 2022 by Prof. Stewart F. Parker. ------------------- GENERAL INFORMATION ------------------- Title of Dataset: Data supporting the publication: "Assignment of the vibrational spectra of diiron nonacarbonyl, Fe2(CO)9" 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) Date of data collection: 15 November 2020 (INS: TOSCA at ISIS), 10th February 2022 (Infrared: at ISIS. FT-Raman: at RCaH) Geographic location of data collection: ISIS Neutron and Muon Source, STFC Rutherford Appleton Laboratory, Chilton, Oxon, OX11 0QX, UK (INS, Infrared) Research Complex at Harwell (RCaH), Rutherford Appleton Laboratory, Harwell, Didcot, Oxon, OX11 0FA, UK FT-Raman) Information about funding sources or sponsorship that supported the collection of the data: The STFC Rutherford Appleton Laboratory is thanked for funding and access to neutron beam facilities. -------------------------- 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 (2022). Data supporting the publication: "Assignment of the vibrational spectra of diiron nonacarbonyl, Fe2(CO)9" 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, Physchem (2022). -------------------- DATA & FILE OVERVIEW -------------------- This dataset supports the publication: "Assignment of the vibrational spectra of diiron nonacarbonyl, Fe2(CO)9", (S.F. Parker, Physchem (2022)). The dataset consists of this README file and three zip files: 1-Fe2CO9-spectra.zip, 2-Fe2CO9-GAUSSIAN.zip and 3-Fe2CO9-CASTEP.zip. 1-Fe2CO9-spectra.zip contains the files: FTRaman-Fe2CO9_Cold-in-quartz-cell3_50mW_4cm_64scans_8xZF.dat, Infrared-Fe2CO9_PE-disc2_RT_4cm-res_256scans_8xZF_PE-sub.dat and INS-tosca26285_multi-Fe2(CO)9 8095mg T20K.dat. These are the FT-Raman, infrared and INS data respectively in ASCII form. The FT-Raman and infrared data are present as two columns (wavenumber and intensity); the INS as three columns (wavenumber, intensity and intensity error bar). These may be viewed with any text reader or can be loaded into programs such as Excel or Origin to display the spectra. 2-Fe2CO9-GAUSSIAN.zip contains the files: GAUSSIAN_Fe2CO9_C3h_v2.gjf and GAUSSIAN_Fe2CO9_C3h_v2.log. These are the input and output files respectively for the GAUSSIAN calculation. 3-Fe2CO9-CASTEP.zip contains the files: Fe2CO9_v2.param, Fe2CO9_v2.cell, Fe2CO9_v2.castep, Fe2CO9_v2_Efield.param, Fe2CO9_v2_Efield.cell, Fe2CO9_v2_Efield.castep and Fe2CO9_v2_Efield.phonon. The first two files are the input for the geometry optimisation of Fe2(CO)9 using CASTEP v20, the third is the ouput file of the calculation. The fourth and fifth files are the input files for the calculation of the vibrational transition energies at the Brillouin zone gamma-point. The sixth file is the output of the calculation and the Fe2CO9_v2_Efield.phonon file contains the transition energies and atomic displacements required to generate the INS file using AbINS (see below). The file: Fe2CO9_v2_Efield_JT_v1.phonon contains the adjusted transition energies used to generate the final assignment (Figure 4b in the paper). -------------------------- METHODOLOGICAL INFORMATION -------------------------- The INS spectrum was measured on TOSCA at ISIS below 20K. It was converted from time-of-flight to energy transfer using Mantid (version 6.3.0, 7th Feb 2022) with the rebin string was "3,-0.01,20,-0.005,500". Mantid is available as a free download from: https://www.mantidproject.org/Main_Page. Note that only the backscattering data (the 0 section in the output file) was used. Infrared spectra were recorded in CO2-free dry air in transmission as ~1 wt% in low density polyethylene using a Bruker Vertex70 FTIR spectrometer, over the range 50 to 4000 cm-1 at 4 cm-1 resolution with a DTGS detector using 256 scans with eight times zerofilling to improve the peak shape. A reference disc of polyethylene has been subtracted from the spectrum. FT-Raman spectra were collected from the sample in a quartz cuvette that had been cooled to sub-ambient temperature by immersion in liquid nitrogen. A Bruker FT-Raman spectrometer (64 scans at 4 cm-1 resolution with 50 mW laser power at 1064 nm with eight times zerofilling (to improve the peak shape)) was used. The calculated INS spectra were generated from the GAUSSIAN .log output file and the CASTEP .phonon output file using the AbINS package (K. Dymkowski, S.F. Parker, F. Fernandez-Alonso & S. Mukhopadhyay, AbINS: the modern software for INS interpretation. Physica B 2018, 551, 443-448 [doi: 10.1016/j.physb.2018.02.034]) that is included as part of Mantid.