Probing the accuracy and precision of Hirshfeld atom refinement with HARt interfaced with Olex2

Fugel, M.; Jayatilaka, D.; Hupf, E.; Overgaard, J.; Hathwar, V.R.; Macchi, P.; Turner, M.J.; Howard, J.A.K.; Dolomanov, O.V.; Puschmann, H.; Iversen, B.B.; Bürgi, H.-B.; Grabowsky, S.

doi:10.1107/S2052252517015548

Figure 1
The HARt–Olex2 interface. (a) The HARt panel in the Olex2 software, as of 13 November 2017. (b) A screenshot of the Olex2 software, showing the cluster of KHOx used for HAR and a pop-up window asking the user to confirm before starting the refinement.

IUCrJ

Volume 5| Part 1| January 2018| Pages 32-44

ISSN: 2052-2525

https://doi.org/10.1107/S2052252517015548

CHEMISTRY | CRYSTENG

Open

access

Follow IUCrJ

Search IUCr Journals		doi		Advanced search
Author		volume	page