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
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Trinuclear Triangular Copper(II) Clusters – Synthesis, Electrochemical Studies and Catalytic Peroxidative Oxidation of Cycloalkanes
Corrado Di Nicola,Federica Garau,Federica Garau,Yauhen Yu. Karabach,Luísa M. D. R. S. Martins,Magda Monari,Luciano Pandolfo,Claudio Pettinari,Armando J. L. Pombeiro +8 more
TL;DR: In this paper, the trinuclear structure common to 5-8 has been assigned on the basis of magnetic susceptibility studies, ESI MS, IR and UV/Vis spectroscopy as well as 1H NMR measurements.
Journal ArticleDOI
Giant spin-phonon bottleneck effects in evaporable vanadyl-based molecules with long spin coherence.
Lorenzo Tesi,Alessandro Lunghi,Alessandro Lunghi,Matteo Atzori,Eva Lucaccini,Lorenzo Sorace,Federico Totti,Roberta Sessoli +7 more
TL;DR: A comparative study of the magnetization dynamics as a function of crystallite size and the steric hindrance of the β-diketonate ligands in VO(acac)2, VO(dpm)2 and VO(dbm)2 evaporable complexes shows a correlation of the intensity of the phenomenon with ligand dimensions and the unit cell size.
Journal ArticleDOI
Temperature-Dependent Structures of Lanthanide Metal–Organic Frameworks Based on Furan-2,5-Dicarboxylate and Oxalate
TL;DR: In this article, two series of lanthanide metal-organic frameworks, [Ln(FDA)(OX)0.5(H2O)2]·(H 2O) (1Ln) (Ln = Pr 1, Nd 2, Eu 3, Gd 4, Tb 5), [Llna 0.3]3·6 H2O with furan-2,5-dicarboxylic acid (H2FDA) at different temperatures under hydrothermal conditions, have been prepared by reacting
Journal ArticleDOI
Evaluating Ionic Liquids as Hypergolic Fuels: Exploring Reactivity from Molecular Structure
Parker D. McCrary,Gregory Chatel,Spencer A. Alaniz,O. Andreea Cojocaru,Preston A. Beasley,Luis A. Flores,Steven P. Kelley,Patrick S. Barber,Robin D. Rogers +8 more
TL;DR: In this paper, a total of 38 ionic liquids (19 of which are new) comprised of 13 cations, including 1-propargyl-3-methyl-imidazolium, 1-allyl-1,2,4-triazoliam, N-butyl-Nmethyl-pyrrolidinium, Nally-l-N-methyl pyrrinium, and N-ally l-polycyclic pyrinium were compared with three anions, dicyanamide, azide, and nitro
Journal ArticleDOI
Cyclopentadienyl–Ruthenium(II) and Iron(II) Organometallic Compounds with Carbohydrate Derivative Ligands as Good Colorectal Anticancer Agents
Pedro Florindo,Diane M. Pereira,Pedro M. Borralho,Cecília M. P. Rodrigues,M. F. M. Piedade,M. F. M. Piedade,Ana C. Fernandes +6 more
TL;DR: Two compounds, 14Ru and 18Ru, matched oxaliplatin IC50, the standard metallodrug used in CC chemotherapeutics, and the leading compound 14Ru was shown to be significantly more cytotoxic than oxali Platin to HCT116 cells, triggering higher levels of caspase-3 and -7 activity and apoptosis in a dose-dependent manner.
References
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Retrieval of Crystallographically-Derived Molecular Geometry Information
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Journal ArticleDOI
On the handling of atomic anisotropic displacement parameters
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