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
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Synthesis, Magnetic Properties and X-ray Structure Analysis of a 1-D Chain Iron(II) Spin Crossover Complex with wide Hysteresis
TL;DR: In this paper, the first 1-D chain compound with hysteresis in the HS form at 250 K was identified, and the authors were able to obtain some insight into the interplay of covalent and elastic interactions that are both responsible for the high cooperative interactions during the spin transition in this compound.
Journal ArticleDOI
Stepwise syntheses of mono- and di-nuclear ruthenium tpphz complexes [(bpy)2Ru(tpphz)]2– and [(bpy)2Ru(tpphz)Ru(bpy)2]4+{tpphz = tetrapyrido[3,2-a: 2′,3′-c: 3″,2″-h: 2″,3‴-j]phenazine}
TL;DR: In this article, the complex [(bpy)2Ru(tpphz)]2+ with 5,6-diamino-1,10-phenanthroline was obtained.
Journal ArticleDOI
Structure-activity relationships for organometallic osmium arene phenylazopyridine complexes with potent anticancer activity.
Ying Fu,Abraha Habtemariam,Aida Maryam Basri,Darren Braddick,Guy J. Clarkson,Peter J. Sadler +5 more
TL;DR: This class of organometallic osmium complexes has new and unusual features worthy of further exploration for the design of novel anticancer drugs.
Journal ArticleDOI
A new alternative to Stryker's reagent in hydrosilylation: synthesis, structure, and reactivity of a well-defined carbene–copper(II) acetate complex
TL;DR: A new, air stable and well-defined carbene-copper(II) complex has been prepared, which is an efficient precatalyst for the 1,2- and 1,4-reduction of carbonyl compounds under hydrosilylation conditions.
Journal ArticleDOI
Self-Assembled Chloro-Bridged (Arene)ruthenium Metallo-Prisms: Synthesis and Molecular Structure of Cationic Complexes of the Type [Ru6(η6-arene)6(μ3-tpt-κN)2(μ-Cl)6]6+ (tpt = 2,4,6-tris(pyridinyl)-1,3,5-triazine)
TL;DR: In this article, Cationic (arene) ruthenium-based hexanuclear complexes with trigonal-prismatic structures have been synthesized in good yield by self-assembly of only two components.
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.