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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Journal ArticleDOI
Impact of the Dissolution Profile of the Cilostazol Cocrystal with Supersaturation on the Oral Bioavailability
Motoyasu Yoshimura,Masateru Miyake,Tatsuya Kawato,Masahiko Bando,Masafumi Toda,Yusuke Kato,Toshiro Fukami,Tetsuya Ozeki +7 more
TL;DR: In this paper, the authors proposed a method to enhance the oral bioavailability of cilostazol by cocrystallization and evaluated the correlation between the calculated solubility of the cocrystal by the KSP and the complexation constant.
Journal ArticleDOI
Derivatization of Phosphine Ligands with Bulky Deltahedral Zintl Clusters-Synthesis of Charge Neutral Zwitterionic Tetrel Cluster Compounds [(Ge9{Si(TMS)3}2)tBu2P]M(NHCDipp) (M: Cu, Ag, Au).
TL;DR: Varying reactivity of the dialkylhalophosphines toward the silylated clusters is observed depending on the bulkiness of the phosphine's alkyl substituents and on the number of hypersilyl groups at the tetrel cluster.
Journal ArticleDOI
DFT studies and antioxidant activity of Schiff base metal complexes of 2-aminopyridine. Crystal structures of cobalt(II) and zinc(II) complexes
TL;DR: In this article, metal(II) complexes of cobalt, copper, nickel, zinc, and zinc with Schiff base derived from 2-aminopyridine were synthesized and characterized.
Journal ArticleDOI
Stable Metallic State of a Neutral-Radical Single-Component Conductor at Ambient Pressure
Yann Le Gal,Thierry Roisnel,Pascale Auban-Senzier,Nathalie Bellec,Jorge Íñiguez,Enric Canadell,Dominique Lorcy +6 more
TL;DR: This work reports the first single-component molecular metal under ambient pressure derived from such Au complexes without any TTF backbone, and shows that the striking stability of the metallic state finds its origin in sizable internal electron transfer from the SOMo-1 to the SOMO of the complex as well as in substantial interstack and interlayer interactions.
Journal ArticleDOI
Diterpenoids from the Roots of Euphorbia fischeriana with Inhibitory Effects on Nitric Oxide Production.
Jin Woo Lee,Chul Lee,Qinghao Jin,Hari Jang,Dongho Lee,Ha Jin Lee,Jong Won Shin,Sang-Bae Han,Jin Tae Hong,Youngsoo Kim,Mi Kyeong Lee,Bang Yeon Hwang +11 more
TL;DR: Bioactivity-guided isolation of a methanolic extract of Euphorbia fischeriana led to the isolation of four new abietane-type diterpenoids, fischeriolides A-D (1-4), together with 11 known diter penoids, which were elucidated based on the interpretation of 1D and 2D NMR spectroscopic and HRESIMS data.
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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On enantiomorph‐polarity estimation
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.
Journal ArticleDOI
The Cambridge Structural Database: a quarter of a million crystal structures and rising
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