Probing the accuracy and precision of Hirshfeld atom refinement with HARt interfaced with Olex2.
Malte Fugel,Dylan Jayatilaka,Emanuel Hupf,Jacob Overgaard,Venkatesha R. Hathwar,Venkatesha R. Hathwar,Piero Macchi,Michael J. Turner,Judith A. K. Howard,Oleg V. Dolomanov,Horst Puschmann,Bo B. Iversen,Hans Beat Bürgi,Hans Beat Bürgi,Simon Grabowsky +14 more
TLDR
Anisotropic atomic displacement parameters obtained separately from highly accurate X-ray and neutron diffraction data are compared and it is established that Hirshfeld atom refinement of X-rays can provide structural parameters that are as accurate as those from neutron data.About:
This article is published in IUCrJ.The article was published on 2018-01-01 and is currently open access. It has received 62 citations till now. The article focuses on the topics: Neutron diffraction.read more
Citations
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checkCIF validation ALERTS: what they mean and how to respond.
TL;DR: This paper provides additional background information on the checkCIF procedure and additional details for a number of ALERTS along with options for how to act on them.
Journal ArticleDOI
Accurate crystal structures and chemical properties from NoSpherA2
Florian Kleemiss,Oleg V. Dolomanov,Michael Bodensteiner,Norbert Peyerimhoff,Laura Midgley,Luc J. Bourhis,Alessandro Genoni,Lorraine A. Malaspina,Dylan Jayatilaka,John L. Spencer,Fraser White,Bernhard Grundkötter-Stock,Simon Steinhauer,Dieter Lentz,Horst Puschmann,Simon Grabowsky +15 more
TL;DR: A robust and fast system where modern chemical structure models replace the old assumptions, leading to correct structures from the model refinement against standard in-house diffraction data using no more than widely available software and desktop computing power is devised.
Journal ArticleDOI
Fast and Accurate Quantum Crystallography: From Small to Large, from Light to Heavy.
Lorraine A. Malaspina,Erna K. Wieduwilt,Erna K. Wieduwilt,Justin Bergmann,Florian Kleemiss,Florian Kleemiss,Benjamin Meyer,Manuel F. Ruiz-López,Rumpa Pal,Emanuel Hupf,Jens Beckmann,Ross O. Piltz,Alison J. Edwards,Simon Grabowsky,Simon Grabowsky,Alessandro Genoni +15 more
TL;DR: The coupling of the crystallographic refinement method Hirshfeld Atom Refinement with the recently constructed libraries of extremely localized molecular orbitals (ELMOs) gives rise to the new quantum-crystallographic method HAR-ELMO, which is significantly faster than HAR but as accurate and precise, especially concerning the free refinement of hydrogen atoms from X-ray diffraction data.
Journal ArticleDOI
Accurate 1H-14N distance measurements by phase-modulated RESPDOR at ultra-fast MAS.
Nghia Tuan Duong,Federica Rossi,Maria Makrinich,Amir Goldbourt,Michele R. Chierotti,Roberto Gobetto,Yusuke Nishiyama +6 more
TL;DR: The PM-RESPDOR combination is demonstrated for providing accurate 1H-14N distances at a very fast MAS frequency of 70 kHz on two samples, namely L-tyrosine⋅HCl and N-acetyl-L-alanine and multiple quantitative distances are simultaneously and reliably extracted by fitting the experimental fraction curves with the analytical expression.
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Quantum Crystallography in the Last Decade: Developments and Outlooks
Alessandro Genoni,Piero Macchi +1 more
TL;DR: In this article, the authors report on the recent progresses in the field of quantum crystallography that has witnessed a massive increase of production coupled with a broadening of the scope in the last decade.
References
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Journal ArticleDOI
OLEX2: a complete structure solution, refinement and analysis program
TL;DR: OLEX2 seamlessly links all aspects of the structure solution, refinement and publication process and presents them in a single workflow-driven package, with the ultimate goal of producing an application which will be useful to both chemists and crystallographers.
Journal ArticleDOI
Testing aspherical atom refinements on small-molecule data sets
N. K. Hansen,Philip Coppens +1 more
TL;DR: In this paper, a generalized aspherical-atom formalism is used to refine X-ray data on silicon, tetracyanoethylene, p-nitropyridine N-oxide and ammonium thiocyanate.
Journal ArticleDOI
Can X‐ray data distinguish bonding effects from vibrational smearing?
TL;DR: In this article, the success of this separation can be tested by comparison of the vibration ellipsoids of bonded atom pairs, which should have equal amplitudes in the bond direction.
Journal ArticleDOI
Chemical applications of X-ray charge-density analysis.
TL;DR: 4. Topological Analyses of Experimental Densities and Applications to Molecular Crystals 1599 1.
Book
X-ray charge densities and chemical bonding
Philip Coppens,Kersti Hermansson +1 more
TL;DR: In this article, the effect of thermal vibrations on the intensity of the diffracted beams was investigated, and the charge density in extended solids was analyzed using least square methods and maximum entropy enhancement.