This README_Parker_Cubane-DCA_dataset.txt file was generated on 24th November 2025 by Prof. Stewart F. Parker. ------------------- GENERAL INFORMATION ------------------- Title of Dataset: Parker_Haloferrocenes_dataset 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 Ian. R. Butler, Department of Chemistry, Bangor University, Bangor, Gwynedd LL57 2UW, UK, i.r.butler@hotmail.co.uk Date of data collection: February - March 2018 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: The STFC Rutherford Appleton Laboratory is thanked for funding and access to neutron beam facilities via TOSCA XPRESS. 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 and I. R. Butler (2026). Parker_Haloferrocenes_dataset 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, and I. R. Butler, Vibrational spectroscopy of polyhalogenated ferrocenes, Molecules (2026) Related data sets: INS database of analysed spectra: http://wwwisis2.isis.rl.ac.uk/INSdatabase/. -------------------- DATA & FILE OVERVIEW -------------------- The dataset consists of this file (README_Parker_Haloferrocenes_dataset.txt), three zip files: "A-Haloferrocenes_Experimental_spectra.zip", "B-Haloferrocenes_CASTEP.zip", "C-Haloferrocenes_AbINS.zip" and an image file (Haloferrocenes_TOC.jpg). "A-Haloferrocenes_Experimental_spectra.zip" contains the solid state experimental vibrational spectra. The infrared, Raman and INS spectra are all in ASCII and have a .dat extension,. These can be viewed with any text reader or can be loaded into programs such as Excel or Origin to display the spectra. For the infrared and Raman data, the filename is the name of the compound and includes the resolution, the number of scans and the laser power (Raman only) and ends in _Infrared for infrared, _Raman for FT-Raman. 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 recorded on TOSCA is in the files that end _INS.dat. 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 two header lines, these start with the "#" character. "B-Haloferrocenes_CASTEP.zip" contains: The input (*.cell and *.param) and output (*.castep) of the geometry optimisation of the complete unit cell using the CASTEP (version 21.1 and 25.12) program. The .castep file includes the geometry optimised structure and this is alo provided as a crystallographic information file (*.cif). The CASTEP (version 21.1 and 25.12) input files used for the vibrational calculation (*_Efield.cell and *_Efield.param) with the output files (*_Efield.castep and *_Efield.phonon) (* = name of compound). The .phonon file includes both the transition energies and atomic displacements for all the atoms in each mode. These can be used to view the modes with either commercial software (Materials Studio) or freeware (Jmol). "C-Haloferrocenes_AbINS.zip" contains the ASCII files generated by the AbINS utility from the .phonon files of the CASTEP output. The data for the calculated spectra in Figures 3, 6, 9 and 12 are the files named *_total.dat (* = name of compound). The data for Figure 16: (a) Ferrocene_NIS_digitized_curve.csv and Ferrocene_prim_Fe-only.dat (b) 11-Dibromoferrocene_Fe-only.dat and 11-Dibromoferrocene_Br-only.dat (c) 1122-Tetrabromoferrocene_Fe-only.dat and 1122-Tetrabromoferrocene_Br-only.dat (d) 112233-Hexabromoferrocene_full-occ_eclipsed_Fe-only.dat and 112233-Hexabromoferrocene_full-occ_eclipsed_Br-only.dat (e) 1122-Tetraiodoferrocene_Fe-only.dat and 1122-Tetraiodoferrocene_Br-only.dat -------------------------- 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 6.16.1), 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 256 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 256 scans. All Fourier transform spectra used 8x zerofilling to improve the peak shape. The ab initio data were calculated using CASTEP (version 23.1, 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 CASTEP .phonon file) using the program AbINS, part of the Mantid package.