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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Structural Insight into Guest Binding Sites in a Porous Homochiral Metal–Organic Material
TL;DR: The fact that manipulation of guest solvent molecules, which in effect serve as cofactors, can modify chiral sites and increase enantioselectivity is likely to aid in the design of more effective CMOMs and processes for chiral separations.
Journal ArticleDOI
Synthesis and characterization of P2N3 −: An aromatic ion composed of phosphorus and nitrogen
TL;DR: The synthesis of the diphosphatriazolate anion is reported, a rare example of a planar aromatic inorganic species and its aromatic character was confirmed by NICS and QTAIM methods.
Journal ArticleDOI
The First Rigid O,C,O-Pincer Ligand and Its Application for the Synthesis of Penta- and Hexacoordinate Organotin(IV) Compounds†
TL;DR: The synthesis of the aryldiphosphonic ester C6H2[P(O)(OEt)2]2-1,3-t-Bu-5 (2) is reported in this paper.
Journal ArticleDOI
Synthesis, structural and corrosion inhibition studies on cobalt(II), nickel(II), copper(II) and zinc(II) complexes with 2-acetylthiophene benzoylhydrazone
TL;DR: In this paper, the molecular structures of ligand and its copper(II) complex have been determined by single crystal X-ray diffraction technique, and the structure of the complex is stabilized by intermolecular π-π stacking and C-H⋯π interactions.
Journal ArticleDOI
Sila-haloperidol: A Silicon Analogue of the Dopamine (D2) Receptor Antagonist Haloperidol§
Reinhold Tacke,Tilman Heinrich,Rüdiger Bertermann,Christian Burschka,and Alexandra Hamacher,Matthias U. Kassack +5 more
TL;DR: In this paper, the piperidine ring of 1a (R3COH → R3SiOH) was characterized by single-crystal X-ray diffraction and solution ([D6]DMSO) NMR spectroscopy.
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.