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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Luminescence and white-light emitting luminescent sensor of tetrafluoroterephthalate-lanthanide metal–organic frameworks
TL;DR: X-ray crystallographic analysis revealed that Complex 9 exhibits high sensitivity and selectivity in its luminescence response to benzaldehyde, which provides a promising luminescent sensor for the detection of benzaldehyde.
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α-Modified Naphthodithiophene Diimides—Molecular Design Strategy for Air-Stable n-Channel Organic Semiconductors
TL;DR: In this article, the electron mobility of naphtho[2,3-b:6,7-b′]dithiophene diimide (NDTI) derivatives was investigated by introducing electron-deficient substituents, such as p-(trifluoromethyl)phenyl-, 5-pyrimidyl-, and chlorine groups on the thiophene α-positions.
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Luminescent cadmium(ii) coordination polymers of 1,2,4,5-tetrakis(4-pyridylvinyl)benzene used as efficient multi-responsive sensors for toxic metal ions in water.
TL;DR: Reactions of Cd(NO3)2·4H2O with 1,2,4,5-tetrakis(4-pyridylvinyl)benzene and 5-tert-butylisophthalic acid under solvothermal conditions afforded three two-dimensional (2D) coordination polymers that were confirmed to be an uncommon multi-responsive luminescent sensor for Hg2+, CrO42- and Cr2O72
Journal ArticleDOI
Splay Nematic Phase
Alenka Mertelj,Luka Cmok,Nerea Sebastián,Richard J. Mandle,Rachel R. Parker,Adrian C. Whitwood,John W. Goodby,Martin Čopič,Martin Čopič +8 more
TL;DR: In this paper, a transition from uniaxial to novel nematic phase characterized by a periodic splay modulation of the director is described, and the phase transition is weakly first order with a significant pretransitional behavior, which manifests as strong splay fluctuations.
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Synthesis and structural characterisation of the aggregates of benzo-1,2-chalcogenazole 2-oxides.
Peter C. Ho,Jamal Rafique,Jiwon Lee,Lucia Myongwon Lee,Hilary A. Jenkins,James F. Britten,Antonio L. Braga,Ignacio Vargas-Baca +7 more
TL;DR: The structures of the co-crystals with benzene and CH2Cl2 illustrate the ability of these macrocycles to interact with small guest molecules and the selenium congener crystallizes forming a supramolecular polymer.
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
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.