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Dataset for Crystal chemistry and antibacterial properties of cupriferous hydroxyapatite Arjak Bhattacharjee (24921328) Yanan Fang (1551445) Thomas J. N. Hooper (4407769) Nicole L. Kelly (6307472) Disha Gupta (1699615) Kantesh Balani (2883392) Indranil Manna (9856582) Tom Baikie (1411591) Peter T. Bishop (1261416) T. J. White (2249023) John V. Hanna (1300788) Hydroxyapatite Antibacterial agents Migrated from ePrints Copper-doped hydroxyapatite (HA) of nominal composition Ca10(PO4)6[Cux(OH)2-2xOx] (0.0 ≤ x ≤ 0.8) was prepared by solid-state and wet chemical processing to explore the impact of the synthesis route and mode of crystal chemical incorporation of copper on the antibacterial efficacy against Escherichia coli (E. coli) and Staphylococcus aureus (S. aureus) strains. Apatites prepared by solid-state reaction showed unit cell volume dilation from 527.17 Å3 for copper-free HA to 533.31 Å3 for material of the putative composition Ca10(PO4)6[Cu0.8(OH)0.4O0.8] consistent with Cu+ insertion into the [001] hydroxyapatite channel. This was less pronounced (528.30 Å3 to 529.3 Å3) in the corresponding wet chemical synthesised products, suggesting less complete Cu tunnel incorporation and partial tenancy of Cu in place of calcium. X-ray absorption spectroscopy suggests fast quenching is necessary to prevent oxidation of Cu+ to Cu2+. Raman spectroscopy revealed an absorption band at 630 cm−1 characteristic of symmetric O-Cu+-O units tenanted in the apatite channel while solid-state 31P magic-angle-spinning nuclear magnetic resonance (MAS NMR) supported a vacancy-Cu+ substitution model within the apatite channel. The copper doping strategy increases antibacterial efficiency by 25% to 55% compared to undoped HA, with the finer particle sizes and greater specific surface areas of the wet chemical material demonstrating superior efficacy.<br><br>This document serves as instructions for the location of the data within the directory Hanna_MDPI Materials_Repository available from the University of Warwick open access research data repository, WRAP (Warwick Research Archive Portal). This data directory contains the raw data files for all the data presented in the Materials MDPI manuscript entitled “Crystal Chemistry and Antibacterial Properties of Cupriferous Hydroxyapatite“. The directory is separated into the subdirectories below Antibacterial This contains an excel sheet Antibacterial of the antibacterial assay data. FTIR This contains the Individual text files named CaXX_Abs where XX is the amount of copper doping. NMR This contains two subfolders Solid_State and Wet_Chemistry for the solid state synthesised materials and wet chemistry synthesised materials respectively. The are two files for each sample donated HAXSS or HAXWCM for the solid state or wet chemistry materials respectively where X is the level of copper doping for the raw Bruker TopSpin data. The second file donated HAXSS_Fits or HAXWCM_Fits contains the simulated fits. Raman There are four subfolders for X HAP where X is the amount of copper doping, within these there are Cu X SS for the solid state materials. The text files are the raw data for the raman spectra, SRDB and Certificate are instrument files there are 3 repeats from different areas of the sample. SEM This contains two .tif files, FESEM_HA_Main and SEM_HA_Appendix, the field emission scanning electron microscopy images for the hydroxyapatites in the main text and appendix B respectively. XAS This contains the XAS NOR files for the XAS samples. XRD This contains the .xy files of the XRD data labelled HAXSS or HAXWCM where X is the level of copper doping for the solid state and wet chemistry materials respectively. 2019-06-19T00:00:00Z Dataset Dataset 10.82444/warw.33781669.v1 https://figshare.com/articles/dataset/Dataset_for_Crystal_chemistry_and_antibacterial_properties_of_cupriferous_hydroxyapatite/33781669 CC BY 4.0