Spin density in a Ni(III) complex with spin S=1/2
A new method was recently developed for the combined refinement of a unique electron density model, based on the data provided by three complementary techniques: high resolution X-ray diffraction (HRXRD), polarised neutron diffraction (PND) and neutron diffraction (ND). It allows modelling both charge and spin densities from these three data sets and provides spin-resolved electron densities. We have performed a charge density study of a complex of the Ni(III) ion with two bidentate ligands having a radical character at 100K by HRXRD and a structural determination at 15K by ND on D19 (5-12-278) providing precise hydrogen distances for the charge density analysis. We ask for 12 days on the D3 polarised neutron diffractometer in order to measure the flipping ratios at 2K under 9T in the paramagnetic phase (S=1/2) and 3 days on D19 in order to determine the precise nuclear structure at 2K for the sample that will be used on D3 (different from the one previously used on D19). The proposal is focused on a comparison between the theoretical and experimental joint refinement of charge and spin densities. Extensive theoretical DFT calculations on this compound have already been performed.
Please note that you will need to login with your ILL credentials to download the data.
Download DataThe recommended format for citing this dataset in a research publication is in the following format:
KOZISEK Jozef; CHAPON Laurent; FABELO ROSA Oscar Ramon; FRONC Marek; GILLON Beatrice; HERICH Peter; MASON, Sax A. and STUNAULT Anne. (2015). Spin density in a Ni(III) complex with spin S=1/2. Institut Laue-Langevin (ILL) doi:10.5291/ILL-DATA.5-51-506
ILL has partnered with DataCite as the registration agency
for data persistent identifiers.