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
Citations
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Understanding The Fascinating Origins of CO2 Adsorption and Dynamics in MOFs
TL;DR: In this article, a combination of solid state NMR (SSNMR) and single crystal X-ray diffraction (SCXRD) has been utilized to reveal both the location and dynamics of adsorbed CO2 within the related PbSDB and CdSDB MOFs, as well as to probe the role of metal centers in CO2 adsorption.
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Gauging Donor/Acceptor Properties and Redox Stability of Chelating Click-Derived Triazoles and Triazolylidenes: A Case Study with Rhenium(I) Complexes
TL;DR: The results show that donor/acceptor properties in these bidentate ligands are sometimes, but not always, additive with respect to the individual components, and point to the fact that MIC-containing ligands confer remarkable redox stability to their fac-Re(CO)3-containing metal complexes.
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Catalytic and antibacterial properties of 3-dentate carboxamide Pd/Pt complexes obtained via a benign route
Mahsa Kiani,Mojtaba Bagherzadeh,Soraya Meghdadi,Farzaneh Fadaei-Tirani,Kurt Schenk-Joß,Navid Rabiee +5 more
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Crystal Engineering of Naphthalenediimide-Based Metal–Organic Frameworks: Structure-Dependent Lithium Storage
Bingbing Tian,Bingbing Tian,Guo-Hong Ning,Qiang Gao,Qiang Gao,Li-Min Tan,Wei Tang,Zhongxin Chen,Chengliang Su,Chengliang Su,Kian Ping Loh,Kian Ping Loh +11 more
TL;DR: This work designs a series of naphthalenediimide-based MOFs 1-4 that can be used for cathode materials in lithium-ion batteries (LIBs) and indicates that metal nodes in these MOFs remain intact and only the DPNDI ligand undergoes the revisible redox reaction during the lithiation-delithiation process.
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A Series of Rare-Earth Borates K7MRE2B15O30 (M = Zn, Cd, Pb; RE = Sc, Y, Gd, Lu) with Large Second Harmonic Generation Responses
Zhiqing Xie,Miriding Mutailipu,Guijie He,Guopeng Han,Ying Wang,Zhihua Yang,Min Zhang,Shilie Pan +7 more
TL;DR: A series of new rare-earth borate crystals K7MRE2B15O30 (M = Zn, Cd, Pb; RE = Sc, Y, Gd, Lu) were synthesized by solid-state reaction method as mentioned in this paper.
References
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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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Structure validation in chemical crystallography
TL;DR: This paper reports on the current status of structure validation in chemical crystallography and describes the current state of research in this area.
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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
TL;DR: The Cambridge Structural Database now contains data for more than a quarter of a million small-molecule crystal structures, and projections concerning future accession rates indicate that the CSD will contain at least 500,000 crystal structures by the year 2010.