Journal ArticleDOI
Mercury: visualization and analysis of crystal structures
Clare F. Macrae,Paul R. Edgington,Patrick McCabe,Elna Pidcock,Greg P. Shields,Robin Taylor,Matthew Towler,Jacco van de Streek +7 more
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TLDR
Mercury as discussed by the authors is a crystal structure visualization program that allows to display multiple structures simultaneously and overlay them, which can be used for comparison between crystal structures and to overlay them in a table or spreadsheets.Abstract:
Since its original release, the popular crystal structure visualization program Mercury has undergone continuous further development. Comparisons between crystal structures are facilitated by the ability to display multiple structures simultaneously and to overlay them. Improvements have been made to many aspects of the visual display, including the addition of depth cueing, and highly customizable lighting and background effects. Textual and numeric data associated with structures can be shown in tables or spreadsheets, the latter opening up new ways of interacting with the visual display. Atomic displacement ellipsoids, calculated powder diffraction patterns and predicted morphologies can now be shown. Some limited molecular-editing capabilities have been added. The object-oriented nature of the C++ libraries underlying Mercury makes it easy to re-use the code in other applications, and this has facilitated three-dimensional visualization in several other programs produced by the Cambridge Crystallographic Data Centre.read more
Citations
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Modeling the interactions between polyoxometalates and their environment.
TL;DR: To develop a force field suitable both for polyoxometalates (POMs) and organic cations, the Merck molecular force field 94x has been selected and has been combined with the force field optimized for type‐II POMs with electrostatic and Van der Waals interactions included in the potential.
Journal ArticleDOI
Polymorphism Arising from Differing Rates of Compression of Liquids
TL;DR: In this paper, a 2-fluorophenylacetylene at room temperature using high pressure yields three different polymorphs, which have distinct supramolecular assemblies despite the only variation in the crystallization protocol employed being the rate of compression.
Journal ArticleDOI
Structure-Property Relationships in Click-Derived Donor-Triazole-Acceptor Materials.
TL;DR: Photophysical characterization of intramolecular charge-transfer features revealed ambipolar behavior of the triazole linker, depending on the substitution position, which revealed the high nonlinear optical activity of this class of materials.
Journal ArticleDOI
Crystallization induced enhanced emission in conformational polymorphs of a rotationally flexible molecule
TL;DR: In this paper, weakly fluorescent 4-amino-2,2-bipyridine (AMBPY) in solution phase under ambient conditions afforded three fluorescent conformational polymorphs.
Journal ArticleDOI
New hydrophobic L-amino acid salts: maleates of L-leucine, L-isoleucine and L-norvaline.
TL;DR: The L-norvalinium salt provides the first example where the dimeric cation L- Nva...L-NvaH(+) was observed and preliminary tests have shown the presence of the second harmonic generation (SGH) effect for all three compounds.
References
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Journal ArticleDOI
Retrieval of Crystallographically-Derived Molecular Geometry Information
Ian J. Bruno,Jason C. Cole,Magnus Kessler,Jie Luo,W. D. Sam Motherwell,Lucy H. Purkis,Barry Smith,Robin Taylor,Richard I. Cooper,Stephanie E. Harris,A. Guy Orpen +10 more
TL;DR: Validation experiments indicate that, with rare exceptions, search results afford precise and unbiased estimates of molecular geometrical preferences.
Journal ArticleDOI
The crystal and molecular structure of benzamide
B. R. Penfold,J. C. B. White +1 more
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On the handling of atomic anisotropic displacement parameters
TL;DR: A number of conventions for the parameterization of atomic anisotropic displacements are used in the literature and in crystallographic programs as discussed by the authors, with a special emphasis on their application in macromolecular crystallography.