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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Modulation of slow magnetic relaxation by tuning magnetic exchange in {Cr2Dy2} single molecule magnets
Stuart K. Langley,Daniel Patrick Wielechowski,Veacheslav Vieru,Nicholas F. Chilton,Boujemaa Moubaraki,Liviu F. Chibotaru,Keith S. Murray +6 more
TL;DR: In this article, a series of heterometallic 3d-4f single molecule magnets (SMMs) of general formula [CrIII2DyIII2(OMe)2(RN{(CH2)2OH})2(acac)4(NO3)2] (R = Me, Et, nBu) is reported, displaying slow relaxation of the magnetization and magnetic hysteresis with non-zero coercive fields.
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Fabrication of cadmium ionic sensor based on ( E )-4-Methyl- N ′-(1-(pyridin-2-yl)ethylidene)benzenesulfonohydrazide (MPEBSH) by electrochemical approach
Muhammad Nadeem Arshad,Tahir Ali Sheikh,Mohammed M. Rahman,Abdullah M. Asiri,Hadi M. Marwani,Md. Rabiul Awual +5 more
TL;DR: In this paper, a very simple and new molecule with good yield to develop heavy metallic sensor for the detection of selective Cd 2+ ions in aqueous solutions was synthesized following a simple condensation method, which was characterized in details using well known spectroscopic techniques like 1 HNMR, 13 CNMR, IR, UV-Vis and finally single crystal diffraction studies gave the structure of target molecule.
Journal ArticleDOI
Quadruple-CO32− bridged octanuclear dysprosium(III) compound showing single-molecule magnet behaviour
TL;DR: A novel octanuclear dysprosium(III) compound, templated by quadruple μ(4)-CO(3)(2-) introduced via spontaneous fixation of atmospheric carbon dioxide, shows single-molecule-magnet behaviour with an obvious hysteresis loop detected by a traditional SQUID magnetometer.
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Developments in x-ray crystallographic structure determination of biological macromolecules.
TL;DR: This review looks back at what has been achieved and forward at how current and future developments may allow technical challenges to be overcome in the area of crystallography.
Journal ArticleDOI
A Hafnium-Based Metal-Organic Framework as a Nature-Inspired Tandem Reaction Catalyst.
M. Hassan Beyzavi,Nicolaas A. Vermeulen,Ashlee J. Howarth,Samat Tussupbayev,Aaron B. League,Neil M. Schweitzer,James R. Gallagher,Ana E. Platero-Prats,Nema Hafezi,Amy A. Sarjeant,Jeffrey T. Miller,Jeffrey T. Miller,Karena W. Chapman,J. Fraser Stoddart,Christopher J. Cramer,Joseph T. Hupp,Omar K. Farha,Omar K. Farha +17 more
TL;DR: A new metal-organic framework with porphyrinic struts and Hf6 nodes is reported, which demonstrates catalytic efficacy in the tandem oxidation and functionalization of styrene utilizing molecular oxygen as a terminal oxidant.
References
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