Journal ArticleDOI
Phase annealing in SHELX-90: direct methods for larger structures
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TLDR
In this article, a phase annealing method, related to the simulated-annealing approach in other optimization problems, is proposed and it is shown that it can result in an improvement of up to an order of magnitude in the chances of solving large structures at atomic resolution.Abstract:
A number of extensions to the multisolution approach to the crystallographic phase problem are discussed in which the negative quartet relations play an important role. A phase annealing method, related to the simulated annealing approach in other optimization problems, is proposed and it is shown that it can result in an improvement of up to an order of magnitude in the chances of solving large structures at atomic resolution. The ideas presented here are incorporated in the program system SHELX-90; the philosophical and mathematical background to the direct-methods part (SHELXS) of this system is described.read more
Citations
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Novel approach to phasing proteins: derivatization by short cryo‐soaking with halides
TL;DR: This approach has been tested successfully on four different proteins and has been used to solve the structure of a new protein of molecular weight 30 kDa.
Journal ArticleDOI
Nanoporous metal oxides with tunable and nanocrystalline frameworks via conversion of metal-organic frameworks.
TL;DR: A novel synthetic strategy that exploits a metal-organic framework (MOF)-driven, self-templated route toward nanoporous metal oxides via thermolysis under inert atmosphere is reported, which can be expanded to other nanoporous monometallic and multimetallic oxides with a multitude of potential applications.
Journal ArticleDOI
Blue-emitting iridium complexes with substituted 1,2,4-triazole ligands: synthesis, photophysics, and devices.
Enrico Orselli,Gregg Kottas,Asgeir E. Konradsson,Paolo Coppo,Roland Fröhlich,Luisa De Cola,Addy van Dijken,Michael Buchel,Herbert Börner +8 more
TL;DR: The effects of substituents in the 5-position of the triazole ring on the photophysical and electrochemical behavior and the full electrochemical investigation of FIrpic in different solvents are investigated.
Journal ArticleDOI
Alternating Ferromagnetic−Antiferromagnetic Interactions in a Manganese(II)−Azido One-Dimensional Compound: [Mn(bipy)(N3)2]
TL;DR: An alternating di-(μ-(end-on)azido)−di-(mend-to-end)azide) manganese (II) compound, with formula [Mn(bipy)(N3)2] (Bipy = 2,2‘-bipyridine), has been synthesized and characterized as mentioned in this paper.
Journal ArticleDOI
Practical suggestions for better crystal structures
TL;DR: In more complex cases, such as structures with disorders, pseudo-symmetry or twinning, crystallographic knowledge, refinement skills and experience are still vital for obtaining high-quality, publication-grade crystal structures as mentioned in this paper.
References
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Book
Crystallographic Computing 3: Data Collection, Structure Determination, Proteins and Databases
TL;DR: The latest in a series on crystallographic computing, this collection of 33 papers covers the full spectrum of computer applications in crystallography, including the use of micro-, mini-, and mainframe computers.