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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Fine tuning of crystal architecture by intermolecular interactions: synthon engineering
TL;DR: In this article, a series of calixarene crystal structures where the crystal packing is determined by spatial or by electrostatic effects is presented where both steric requirements and electrostatic forces play a role in the crystal architecture shows how the supramolecular synthon can be engineered.
Journal ArticleDOI
Polymorphic gabapentin: thermal behaviour, reactivity and interconversion of forms in solution and solid-state
Dario Braga,Fabrizia Grepioni,Lucia Maini,Katia Rubini,Marco Polito,Roberto Brescello,Livius Cotarca,M. Teresa Duarte,Vânia André,M. Fátima M. Piedade +9 more
TL;DR: In this paper, a series of steps involving slurrying, heating, de-hydration and reaction with vapours of HCl have been performed, and it has been possible to show that the reaction with HCl vapour leads to the same product as that obtained in solution.
Journal ArticleDOI
Semiconductive microporous hydrogen-bonded organophosphonic acid frameworks.
Patrik Tholen,Craig A. Peeples,Raoul Schaper,Ceyda Bayraktar,Turan S. Erkal,Mehmet Menaf Ayhan,Bünyemin Çoşut,Jens Beckmann,A. Ozgur Yazaydin,Michael Wark,Gabriel Hanna,Yunus Zorlu,Gündoğ Yücesan +12 more
TL;DR: These findings pave the way for a new family of organic, microporous, and semiconducting materials with high surface areas and high thermal stabilities based on a porphyrin HOF.
Journal ArticleDOI
Tuning of spin crossover behaviour in iron(III) complexes involving pentadentate Schiff bases and pseudohalides
Ivan Nemec,Radovan Herchel,Roman Boča,Zdeněk Trávníček,Ingrid Svoboda,Hartmut Fuess,Wolfgang Linert +6 more
TL;DR: These compounds are the first examples of octahedral iron(III) spin-crossover compounds with the coordinated pseudohalides and report the structure and magnetic properties of these complexes.
Journal ArticleDOI
Vibrational spectroscopic studies and computational study of quinoline-2-carbaldehyde benzoyl hydrazone
S.R. Sheeja,Neema Ani Mangalam,M.R. Prathapachandra Kurup,Y. Sheena Mary,K. Raju,Hema Tresa Varghese,C. Yohannan Panicker +6 more
TL;DR: In this article, the first hyperpolarizability, infrared intensi- ties and Raman activities of quinoline-2-carbaldehyde benzoyl hydrazone (HQbH2O) were calculated theoretically using the Gaussian03 package of programs.
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.