A short history of SHELX
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TLDR
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.Abstract:
An account is given of the development of the SHELX system of computer programs from SHELX-76 to the present day. In addition to identifying useful innovations that have come into general use through their implementation in SHELX, a critical analysis is presented of the less-successful features, missed opportunities and desirable improvements for future releases of the software. An attempt is made to understand how a program originally designed for photographic intensity data, punched cards and computers over 10000 times slower than an average modern personal computer has managed to survive for so long. SHELXL is the most widely used program for small-molecule refinement and SHELXS and SHELXD are often employed for structure solution despite the availability of objectively superior programs. SHELXL also finds a niche for the refinement of macromolecules against high-resolution or twinned data; SHELXPRO acts as an interface for macromolecular applications. SHELXC, SHELXD and SHELXE are proving useful for the experimental phasing of macromolecules, especially because they are fast and robust and so are often employed in pipelines for high-throughput phasing. This paper could serve as a general literature citation when one or more of the open-source SHELX programs (and the Bruker AXS version SHELXTL) are employed in the course of a crystal-structure determination.read more
Citations
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Enhanced Layered-Herringbone Packing due to Long Alkyl Chain Substitution in Solution-Processable Organic Semiconductors
Hiromi Minemawari,Mutsuo Tanaka,Seiji Tsuzuki,Satoru Inoue,Toshikazu Yamada,Reiji Kumai,Yukihiro Shimoi,Tatsuo Hasegawa,Tatsuo Hasegawa +8 more
TL;DR: In this article, the stabilization and modulation of layered-herringbone (LHB) packing, which is known to afford high-performance organic thin-film transistors, based on crystal structure analyses and calculations of intermolecular interaction energies for alkyl-substituted organic semiconductor (OSC) crystals.
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The Interaction of Fluoride with Fluorogenic Ureas: An ON1–OFF–ON2 Response
TL;DR: The anion binding tendencies of the two fluorogenic ureas L(1)H and L(2)H, containing the 2-anthracenyl and 1-pyrenyl moieties as signaling units, respectively, have been investigated in MeCN and DMSO by absorption, emission, and ( 1)H NMR spectroscopies.
Journal ArticleDOI
A Pd24 Pregnant Molecular Nanoball: Self-Templated Stellation by Precise Mapping of Coordination Sites.
TL;DR: An example of a self-assembly where the inner baby-ball resembling to the predicted M12(L(a))24 ball was incarcerated by the giant outer mother-ball by means of geometrical constraints is created.
Journal ArticleDOI
Switching of a coupled spin pair in a single-molecule junction.
Stefan M. Wagner,Ferdinand Kisslinger,Stefan Ballmann,Frank Schramm,Rajadurai Chandrasekar,Rajadurai Chandrasekar,Tilmann Bodenstein,Olaf Fuhr,Daniel Secker,Karin Fink,Mario Ruben,Mario Ruben,Heiko B. Weber +12 more
TL;DR: The mechanically controlled break-junction technique is used to measure electronic transport through a single-molecule junction containing two coupled spin centres that are confined on two Co(2+) ions and can be used to switch between two states of the molecule.
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Synthesis, characterization and molecular docking studies of substituted 4-coumarinylpyrano[2,3-c]pyrazole derivatives as potent antibacterial and anti-inflammatory agents.
Bahubali M. Chougala,S. Samundeeswari,Megharaja Holiyachi,Lokesh A. Shastri,Suneel Dodamani,Sunil Jalalpure,Sheshagiri R. Dixit,Shrinivas D. Joshi,Vinay A. Sunagar +8 more
TL;DR: A green, eco-friendly and efficient protocol has been developed and synthesized a series of coumarin based pyrano[2,3-c]pyrazole derivatives by multi-component reaction (MCR) and compounds exhibit excellent anti-inflammatory activity in both methods.
References
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