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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Journal ArticleDOI
X-ray Analysis of Structural Changes in Photochromic Salicylideneaniline Crystals. Solid-State Reaction Induced by Two-Photon Excitation
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Ultrabright and Fluorogenic Probes for Multicolor Imaging and Tracking of Lipid Droplets in Cells and Tissues
Mayeul Collot,Tkhe Kyong Fam,Pichandi Ashokkumar,Orestis Faklaris,Thierry Galli,Thierry Galli,Lydia Danglot,Lydia Danglot,Andrey S. Klymchenko +8 more
TL;DR: A family of new fluorogenic merocyanine fluorophores based on an indolenine moiety and a dioxaborine barbiturate derivative, so-called StatoMerocyanines (SMCy) fluoresce from yellow to the near-infrared (NIR) in oil with an impressive fluorescence enhancement compared to aqueous media.
Journal ArticleDOI
Identification of 1,3-dialkylimidazolium salt supramolecular aggregates in solution.
Crestina S. Consorti,Paulo A. Z. Suarez,Roberto Fernando de Souza,Robert A. Burrow,David H. Farrar,Alan J. Lough,Watson Loh,Luis Henrique Mendes da Silva,Jairton Dupont +8 more
TL;DR: In this paper, the authors studied the interactions between 1,3-dialkylimidazolium cations and noncoordinating anions such as tetrafluoroborate, hexafluorophosphate, and tetraphenylborate in the solid state by X-ray diffraction analysis and in solution by 1H NMR spectroscopy.
Journal ArticleDOI
Spectroscopy and Electrochemistry of Cobalt(III) Schiff Base Complexes
Arnd Böttcher,Toshihiko Takeuchi,Kenneth I. Hardcastle,Kenneth I. Hardcastle,Thomas J. Meade,Harry B. Gray,Dory Cwikel,Moshe Kapon,Zvi Dori +8 more
TL;DR: The structural, spectroscopic, and electrochemical properties of cobalt(III) derivatives of acacen (H2acacen = bis(acetylacetone) ethylenediimine) and related ligands have been investigated.
Journal ArticleDOI
Structure, Composition, and Thermal Expansion of CO2 Hydrate from Single Crystal X-ray Diffraction Measurements†
TL;DR: In this article, the structure and composition of CO2 hydrate were determined from single-crystal X-ray diffraction data at 173 K for a crystal grown over heavy water and liquid CO2.
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.