Crystal structure refinement with SHELXL
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TLDR
New features added to the refinement program SHELXL since 2008 are described and explained.Abstract:
The improvements in the crystal structure refinement program SHELXL have been closely coupled with the development and increasing importance of the CIF (Crystallographic Information Framework) format for validating and archiving crystal structures. An important simplification is that now only one file in CIF format (for convenience, referred to simply as `a CIF') containing embedded reflection data and SHELXL instructions is needed for a complete structure archive; the program SHREDCIF can be used to extract the .hkl and .ins files required for further refinement with SHELXL. Recent developments in SHELXL facilitate refinement against neutron diffraction data, the treatment of H atoms, the determination of absolute structure, the input of partial structure factors and the refinement of twinned and disordered structures. SHELXL is available free to academics for the Windows, Linux and Mac OS X operating systems, and is particularly suitable for multiple-core processors.read more
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Ce(IO3)2F2⋅H2O: The First Rare-Earth-Metal Iodate Fluoride with Large Second Harmonic Generation Response
TL;DR: The results show that Ce(IO3 )2 F2 ⋅H2 O is a new iodate fluoride with novel structure and potential applications in nonlinear optics.
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Adsorptive Molecular Sieving of Styrene over Ethylbenzene by Trianglimine Crystals.
Avishek Dey,Santanu Chand,Bholanath Maity,Prashant M. Bhatt,Munmun Ghosh,Luigi Cavallo,Mohamed Eddaoudi,Niveen M. Khashab +7 more
TL;DR: The molecular sieving properties of easily scalable and stable trianglimine crystals offer ultrahigh selectivity for styrene separation and are corroborated by DFT calculations, suggesting that the incorporation of the nonplanar EB requires a significant deformation of the macrocyclic cavity whereas the planar ST can be easily accommodated in the cavity.
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Tuning the Structures of Metal–Organic Frameworks via a Mixed-Linker Strategy for Ethylene/Ethane Kinetic Separation
Richelle Lyndon,Wenqin You,Yao Ma,John Bacsa,Yutao Gong,Eric E. Stangland,Krista S. Walton,David S. Sholl,Ryan P. Lively +8 more
TL;DR: A mixed linker strategy has led to the discovery of the new metal-organic framework material, GT-18 (GT = Georgia Tech), which has no open metal sites and a chiral structure as discussed by the authors.
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Structure, Biosynthesis, and Biological Activity of the Cyclic Lipopeptide Anikasin
Sebastian Götze,Regine Herbst-Irmer,Martin Klapper,Helmar Görls,Kilian R. A. Schneider,Robert Barnett,Thomas Burks,Ursula Neu,Pierre Stallforth +8 more
TL;DR: The structure of the cyclic lipopeptide anikasin is elucidated using X-ray crystallography, its biosynthetic gene cluster is analyzed, and its natural role in the interaction between the producer strain Pseudomonas fluorescens HKI0770 and protozoal predators is investigated.
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Controlling information duration on rewritable luminescent paper based on hybrid antimony (III) chloride/small-molecule absorbates
TL;DR: The results indicated that the information duration on the rewritable paper coated with the title compounds is easily tuned by changing the cation of the compounds, the type of guest molecules, and laser heating power.
References
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A short history of SHELX
TL;DR: This paper could serve as a general literature citation when one or more of the open-source SH ELX programs (and the Bruker AXS version SHELXTL) are employed in the course of a crystal-structure determination.
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Structure validation in chemical crystallography
TL;DR: This paper reports on the current status of structure validation in chemical crystallography and describes the current state of research in this area.
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On enantiomorph‐polarity estimation
TL;DR: In this article, the behaviour of the Rogers's η parameter for enantiomorph-polarity estimation is examined theoretically and experimentally on simulated intensity data for seven well-assorted compounds.
Journal ArticleDOI
The Cambridge Structural Database: a quarter of a million crystal structures and rising
TL;DR: The Cambridge Structural Database now contains data for more than a quarter of a million small-molecule crystal structures, and projections concerning future accession rates indicate that the CSD will contain at least 500,000 crystal structures by the year 2010.