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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Journal ArticleDOI
Steric influence on the excited-state lifetimes of ruthenium complexes with bipyridyl-alkanylene-pyridyl ligands.
Maria Abrahamsson,Maria J. Lundqvist,Henriette Wolpher,Olof Johansson,Lars Eriksson,Jonas Bergquist,Torben Rasmussen,Hans Christian Becker,Leif Hammarström,Per-Ola Norrby,Björn Åkermark,Petter Persson +11 more
TL;DR: The large difference in measured excited-state lifetimes for the two homoleptic Ru (II) complexes is attributed to a strong influence of steric interactions on the ligand field strength, which in turn affects the activation barriers for thermal conversion from (3)MLCT states to short-lived ( 3)MC states.
Journal ArticleDOI
Geometric control of manganese redox state
TL;DR: In this article, a comparison of the structures of four monomanganese complexes of ligands with the identical donor [N3(O)-3] set reveals that geometry determines the redox state of the cation.
Journal ArticleDOI
Metal Complexes of Chiral Imidazolin-2-ylidene Ligands
TL;DR: In this paper, a general synthetic route to chiral 1,3-disubstituted imidazolin-2-ylidenes as well as the synthesis of several metal complexes of chirality of the starting materials during the synthesis is reported.
Journal ArticleDOI
Light- and thermal-induced spin crossover in [Fe(abpt)2(N(CN)2)2]. Synthesis, structure, magnetic properties, and high-spin low spin relaxation studies.
a Nicolás Moliner,Ana B. Gaspar,b M. Carmen Muñoz,a Virginie Niel,a and Joan Cano,a José Antonio Real +5 more
TL;DR: A quantitative light induced excited spin state trapping (LIESST) effect was observed, and the HS --> LS relaxation in the range of temperatures 5-52.5 K was studied.
Book ChapterDOI
[37] Patterson superposition and ab initio phasing
TL;DR: This chapter presents the possibility of the ab initio solution of macromolecular structures, given two unusually favorable circumstances: the availability of very high-resolution data and the presence of one or more heavier atoms, such as transition metals or even sulfur.
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.