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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 and reactivity of novel ruthenium carbene catalysts. X-ray structures of [RuCl2(CHSC6H5)(PiPr3)2] and [RuCl2(CHCH2CH2-C,N-2-C5H4N)(PiPr3)]
Paul Adriaan Van Der Schaaf,Roman Kolly,Hans-Jürg Kirner,François Rime,Andreas Mühlebach,Andreas Hafner +5 more
TL;DR: In this paper, arylthio substituted ruthenium carbenes and 2-pyridylethyl-thylanyl substituted RUThenium carbene complexes have been characterized with X-ray crystallography.
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Switching the electron-donor properties of N-heterocyclic carbenes by a facile deprotonation strategy.
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Structural studies of reagents for peptide bond formation: Crystal and molecular structures of HBTU and HATU
TL;DR: X-ray structure determinations of HBTU and HATU, well-known reagents for peptide bond formation, show that the solid-state structures of these compounds differ markedly from those commonly presented in the literature.
Journal ArticleDOI
Synthesis and characterization of one-dimensional nickel(II) macrocyclic complexes with bridging organic ligands
TL;DR: In this article, Ni(II) complexes were characterized by X-ray crystallography, magnetic susceptibility and thermogravimetry, and the identities of the decomposition products were discussed.
Journal ArticleDOI
Syntheses, crystal structures and magnetic properties of copper(II) polynuclear and dinuclear compounds with 2,3-bis(2-pyridyl)pyrazine (dpp) and pseudohalide as ligands
TL;DR: In this article, the preparation, crystal structures and magnetic properties of four heteroleptic copper(II) complexes with 2,3-bis(2-pyridyl)pyrazine (dpp) and azide, cyanate or thiocyanate as ligands are reported.
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.