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
Citations
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Enhanced Activity and Enantioselectivity of Henry Reaction by the Postsynthetic Reduction Modification for a Chiral Cu(salen)-Based Metal-Organic Framework.
TL;DR: This work synthesized and characterized a 3D chiral metallosalen-based MOF with the highest enantioselectivity for asymmetric Henry reaction catalyzed by MOF-based catalysts, indicating the size-dependent selectivity of these catalysts.
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Defying strain in the synthesis of an electroactive bilayer helicene
Margarita Milton,Nathaniel J. Schuster,Daniel W. Paley,Raúl Hernández Sánchez,Fay Ng,Michael L. Steigerwald,Colin Nuckolls +6 more
TL;DR: Visible-light-induced oxidative cyclization of a phenanthrene framework overcomes immense strain to yield a bilayer perylene-diimide helicene.
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Solvation Structure of Sodium Bis(fluorosulfonyl)imide-Glyme Solvate Ionic Liquids and Its Influence on Cycling of Na-MNC Cathodes
Pieter Geysens,Vijay Shankar Rangasamy,Savitha Thayumanasundaram,Koen Robeyns,Luc Van Meervelt,Jean-Pierre Locquet,Jan Fransaer,Koen Binnemans +7 more
TL;DR: It was observed that, in the dilute electrolytes, the sodium salt is completely dissociated into solvent separated ion pairs (SSIPs), but, contact ion pairs and aggregates (AGGs) become the predominant species in more concentrated solutions.
Journal ArticleDOI
Organic Functionalization of Polyoxovanadate-Alkoxide Clusters: Improving the Solubility of Multimetallic Charge Carriers for Nonaqueous Redox Flow Batteries.
Lauren E. VanGelder,Brittney E. Petel,Olaf Nachtigall,Olaf Nachtigall,Gabriel Martinez,William W. Brennessel,Ellen M. Matson +6 more
TL;DR: E ether functionalization yields a twelvefold increase in solubility, a factor which directly dictates the energy density of a redox flow battery.
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Indefinitely stable iron(IV) cage complexes formed in water by air oxidation
Stefania Tomyn,Sergii I. Shylin,Sergii I. Shylin,Dmytro Bykov,Vadim Ksenofontov,Elzbieta Gumienna-Kontecka,Volodymyr Bon,Volodymyr Bon,Igor O. Fritsky +8 more
TL;DR: Unprecedented iron(IV) hexahydrazide clathrochelate complexes that are assembled in alkaline aqueous media from iron(III) salts, oxalodihydrazides and formaldehyde in the course of a metal-templated reaction accompanied by air oxidation are described.
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
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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
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