DOI: 10.58132/enj3np
title: Raw and processed X-ray data for high-pressure and multi-temperature experiments for the nitrite nickel(II) complex

description: This data set contains all raw and processed high-pressure and multi-temperature X-ray diffraction data for the nitrite nickel(II) complex. The data supplements contribution published in Chemical Communications journal under the following DOI: 10.1039/d4cc02898h [1]. The chemical system studied in this contribution is (compound acronym is used):Ni-diONO – literature known complex for which the crystal structure was determined for the first time.The supplementary data, in relation to the published contribution, contains specifically:1. Raw and processed X-ray diffraction data for structures measured at several temperatures (from 100 K to room temp.). These were collected on a laboratory single-crystal diffractometer (Rigaku Oxford Diffraction Supernova, University of Warsaw) and processed with the native CRYSALISPRO software. Temperature in these experiments was controlled via the nitrogen gas-blow cryostream device.2. Raw and processed X-ray diffraction data for structures measured at multiple high pressure conditions (from atmospheric pressure to ca. 6 GPa). Data sets were collected using an ID15b beamline of the European Synchrotron Radiation Facility (ESRF) synchrotron. High pressure experiments were realised with the use of the use of membrane diamond-anvil (mDAC) cell with helium (He) as a pressure transmitting medium.3. Refinement details and auxiliary crystal-information data for all attached crystal structures. Most of the manipulations were performed with the SHELXT (crystal structure solution) [2], SHELXL (crystal structure refinement) [3] and OLEX2 (graphical interface for SHELXL) [4] computer programs. The CIF files were submitted to the Cambridge Crystallographic Database (CSD) [5] (as indicated in the original publication [1]).All data presented here allows for the direct comparison and critical scrutiny of the published results. Whenever needed the metadata presented here might be slightly corrected in the future to eliminate any possible mistakes and/or account for suggestions from other researchers. Changes are to be made without prior notification, but with indication what correction has been made and when (repository contains a version control system). Note the Authors are not to be held liable for any potential damages caused by misusing of the data and/or software deposited. The data presented here is made open access for the sake of scientific community fair results presentation.References[1] Potempa, K.; Paliwoda, D.; Jarzembska, K.N.; Kamiński, R.; Krówczyński, A.; Borowski, P.; Hanfland, M., Pressure-induced single-crystal-to-single-crystal nitrite ligand isomerisation accompanied by a piezochromic effect. Chem. Commun. 2024, 60, 9194.[2] SHELXT Sheldrick, G.M., SHELXT – integrated space-group and crystal-structure determination. Acta Cryst. Sect. A 2015, 71, 3.[3] SHELXL Sheldrick, G.M., Crystal structure refinement with SHELXL. Acta Cryst. Sect. C 2015, 71, 3.[4] OLEX2 Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. & Puschmann, H., OLEX2: a complete structure solution, refinement and analysis program. J. Appl. Cryst. 2009, 42, 339.[5] (a) Allen, F.H., The Cambridge Structural Database: a quarter of a million crystal structures and rising. Acta Cryst. Sect. B 2002, 58, 380; (b) Groom, C.R.; Bruno, I.J.; Lightfoot, M.P.; Ward, S.C., The Cambridge Structural Database. Acta Cryst. Sect. B 2016, 72, 171.