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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Anisotropic lattice softening near the structural phase transition in the thermosalient crystal 1,2,4,5-tetrabromobenzene
Boris A. Zakharov,Boris A. Zakharov,Adam A. L. Michalchuk,Adam A. L. Michalchuk,Adam A. L. Michalchuk,Carole A. Morrison,Elena V. Boldyreva,Elena V. Boldyreva +7 more
TL;DR: The finding of this study sheds more light on the nature of the thermosalient effect in 1,2,4,5-tetrabromobenzene and can be applicable also to other thermosAlient compounds.
Journal ArticleDOI
Towards Long Wavelength Absorbing Photodynamic Therapy Photosensitizers via the Extension of a [Ru(bipy)3]2+ Core
TL;DR: The preparation and characterization of new Ru-II-containing PDT PSs, that are based on a [Ru(bipy)(3)](2+) core and that are extended with methyl groups or vinyl dimethylamino groups are reported, which found a red-shift of 65 nm of the maximum absorption of complex 3 in comparison to complex 1.
Journal ArticleDOI
Construction of metal–organic coordination networks with various metal-linker secondary building units: structures and properties
TL;DR: In this paper, the luminescence and iodine adsorption properties of complexes were investigated, and the 3D topological structure of complexes 1, 2 and 3 were shown to possess 3D framework structures.
Journal ArticleDOI
Synthesis and structure of cobalt(II) complexes with hydroxyl derivatives of pyridinecarboxylic acids: Conformation analysis of ligands in the solid state
TL;DR: In this paper, the crystal structures of free 6-hydroxypicolinic acid monohydrate 6-OHpicH·H2O (4), and the novel polymorph of 2hydroxynicotinic acid 2-OHnicH (5) and complex 2 were determined by X-ray crystal structure analysis.
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Quantitative analysis of weak non-covalent interactions in (Z)-3-(4-halophenyl)-2-(pyridin-2/3/4-yl)acrylonitriles
TL;DR: In this article, a detailed experimental and theoretical investigation on the intermolecular interactions in (Z)-3-(4-halophenyl)-2-(pyridin-2/3/4-yl)acrylonitriles is reported.
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.