Crystal structure refinement with SHELXL
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TLDR
New features added to the refinement program SHELXL since 2008 are described and explained.Abstract:
The improvements in the crystal structure refinement program SHELXL have been closely coupled with the development and increasing importance of the CIF (Crystallographic Information Framework) format for validating and archiving crystal structures. An important simplification is that now only one file in CIF format (for convenience, referred to simply as `a CIF') containing embedded reflection data and SHELXL instructions is needed for a complete structure archive; the program SHREDCIF can be used to extract the .hkl and .ins files required for further refinement with SHELXL. Recent developments in SHELXL facilitate refinement against neutron diffraction data, the treatment of H atoms, the determination of absolute structure, the input of partial structure factors and the refinement of twinned and disordered structures. SHELXL is available free to academics for the Windows, Linux and Mac OS X operating systems, and is particularly suitable for multiple-core processors.read more
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A log-likelihood-gain intensity target for crystallographic phasing that accounts for experimental error
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TL;DR: A new Rice-function approximation for the effect of intensity-measurement errors improves the treatment of weak intensity data in calculating log-likelihood-gain scores in crystallographic applications including experimental phasing, molecular replacement and refinement.
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Solvent-Free Synthesis of ZIFs: A Route toward the Elusive Fe(II) Analogue of ZIF-8.
Javier López-Cabrelles,Jorge Romero,Gonzalo Abellán,Gonzalo Abellán,Mónica Giménez-Marqués,Miguel Palomino,Susana Valencia,Fernando Rey,Guillermo Mínguez Espallargas +8 more
TL;DR: The synthesis of an elusive metal-organic framework, the iron(II) analogue of ZIF-8 with the formula Fe(2-methylimidazolate)2, here denoted as MUV-3 is reported, which exhibits extraordinary performance for the oxygen evolution reaction (OER), with low overpotential at different current densities, low Tafel slope, and great durability.
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Pyriplatin-Boron-Dipyrromethene Conjugates for Imaging and Mitochondria-Targeted Photodynamic Therapy
Kausar Raza,Srishti Gautam,Prodip Howlader,Arnab Bhattacharyya,Paturu Kondaiah,Akhil R. Chakravarty +5 more
TL;DR: The combination of photodynamic therapy with DNA cross-linking property enhanced the anticancer potential of the monofunctional BODIPY-conjugates of pyriplatins.
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Stable Layered Semiconductive Cu(I)–Organic Framework for Efficient Visible-Light-Driven Cr(VI) Reduction and H2 Evolution
TL;DR: A new two-dimensional Cu(I)-based MOF material showing a narrow forbidden-band of 2.13 eV was successfully constructed using a visible-light-harvesting anthracene-based bipyridine ligand and shows enhanced photocatalytic Cr(VI) reduction and H2 evolution performances compared with the pristine light-Harvesting ligand under the same conditions.
Journal ArticleDOI
Sterically controlled mechanochemistry under hydrostatic pressure
Hao Yan,Hao Yan,Fan Yang,Fan Yang,Ding Pan,Yu Lin,J. Nathan Hohman,Diego Solis-Ibarra,Fei Hua Li,Fei Hua Li,Jeremy E. P. Dahl,Robert M. K. Carlson,Boryslav A. Tkachenko,Andrey A. Fokin,Peter R. Schreiner,Giulia Galli,Wendy L. Mao,Wendy L. Mao,Zhi-Xun Shen,Zhi-Xun Shen,Nicholas A. Melosh,Nicholas A. Melosh +21 more
TL;DR: Hydstatic-pressure-driven redox reactions in metal–organic chalcogenides that incorporate molecular elements that have heterogeneous compressibility are demonstrated, revealing an unexplored reaction mechanism and suggesting possible strategies for high-specificity mechanosynthesis.
References
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Journal ArticleDOI
A short history of SHELX
TL;DR: This paper could serve as a general literature citation when one or more of the open-source SH ELX programs (and the Bruker AXS version SHELXTL) are employed in the course of a crystal-structure determination.
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TL;DR: In this article, the behaviour of the Rogers's η parameter for enantiomorph-polarity estimation is examined theoretically and experimentally on simulated intensity data for seven well-assorted compounds.
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The Cambridge Structural Database: a quarter of a million crystal structures and rising
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