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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CO2 and Formate Complexes of Phosphine/Borane Frustrated Lewis Pairs
Ilona Peuser,Ilona Peuser,Rebecca C. Neu,Rebecca C. Neu,Xiaoxi Zhao,Matthias Ulrich,Birgitta Schirmer,Jens Tannert,Gerald Kehr,Roland Fröhlich,Stefan Grimme,Gerhard Erker,Douglas W. Stephan +12 more
TL;DR: The reaction of a solution of B(C6F4H)3 and either iPr3P or tBu3P with CO2 afforded the species R3P(CO2)B(C 6F4h)3 (R=iPr (1), tBu (2)).
Journal ArticleDOI
Metal Template Controlled Formation of [11]ane-P2CNHC Macrocycles
Oliver Kaufhold,Andreas Stasch,Tania Pape,Alexander Hepp,Peter G. Edwards,Paul D. Newman,F. Ekkehardt Hahn +6 more
TL;DR: The synthesis of N-heterocyclic carbene-diphosphine macrocycles by metal template assisted cyclization reactions has been explored and complexes with the exception of the reaction intermediate have been characterized by spectroscopic and analytical methods.
Journal ArticleDOI
Three-dimensional crystal structure of the transcription factor PhoB receiver domain.
TL;DR: The three-dimensional crystal structure of the receiver domain of PhoB from Escherichia coli has been solved by multiple anomalous diffraction using a gold derivative obtained by co-crystallization, and refined using data to 1.9 A resolution.
Journal ArticleDOI
(Amino)(Aryl)Carbenes: Stable Singlet Carbenes Featuring a Spectator Substituent
TL;DR: Because only one electron-active substituent is needed, numerous stable carbenes will become accessible, which will open the way for new synthetic developments and applications in various fields.
Journal ArticleDOI
Syntheses, structures, tunable emission and white light emitting Eu3+ and Tb3+ doped lanthanide metal–organic framework materials
TL;DR: It is successfully constructed isostructural Eu(3+) doped Tb compounds whose color can be tuned easily by adjusting the different concentration of the doped ions, and white light emitting materials are obtained through the doping of Eu and Tb ions in the La compounds.
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.