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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o-Carborane, Ferrocene, and Phthalocyanine Triad for High-Mobility Organic Field-Effect Transistors
TL;DR: An analysis of the output and transfer characteristics of the fabricated devices indicated that the phthalocyanine derivative functionalized with ferrocenylcarborane moiety has great potential in the production of high-mobility OFET.
Journal ArticleDOI
Synthesis and characterization of N -(alky(aryl)carbamothioyl)cyclohexanecarboxamide derivatives and their Ni(II) and Cu(II) complexes
TL;DR: In this paper, the structure of the HL1 molecule with respect to the thiocarbonyl and carbonyl moieties is twisted, as reflected by the torsion angles O 1.68°, −67.47° and 115.50°, respectively.
Journal ArticleDOI
Desmotropy, Polymorphism, and Solid-State Proton Transfer: Four Solid Forms of an Aromatic o-Hydroxy Schiff Base
Mirta Rubčić,Krunoslav Užarević,Ivan Halasz,Ivan Halasz,Nikola Bregović,Momir Mališ,Ivica Đilović,Zoran Kokan,Robin S. Stein,Robert E. Dinnebier,Vladislav Tomišić +10 more
TL;DR: This study reveals the significance of peripheral groups in the stabilization of metastable tautomers in the solid state by means of temperature-resolved powder X-ray diffraction and infrared spectroscopy.
Journal ArticleDOI
Reactions of a Coordination Polymer Based on the Triangular Cluster [Cu3(μ3-OH)(μ-pz)3]2+ with Strong Acids. Crystal Structure and Supramolecular Assemblies of New Mono-, Tri-, and Hexanuclear Complexes and Coordination Polymers
Corrado Di Nicola,Federica Garau,Massimo Gazzano,Magda Monari,Luciano Pandolfo,Claudio Pettinari,Riccardo Pettinari +6 more
TL;DR: A series of mono-, tri-, hexanuclear compounds and coordination polymers were obtained from the reaction of [Cu3(μ3-OH)(μ-pz)3(MeCOO)2(Hpz)] with H2SO4, H3PO4, hClO4, and HNO3.
Journal ArticleDOI
A substituted sulfonamide and its Co (II), Cu (II), and Zn (II) complexes as potential antifungal agents
Jorge R. A. Díaz,Martín Alejandro Fernández Baldo,Gustavo A. Echeverría,Héctor A. Baldoni,Daniela Vullo,D.B. Soria,Claudiu T. Supuran,Gerardo Enrique Camí +7 more
TL;DR: A sulfonamide 1-tosyl-1-H-benzo(d)imidazol-2-amine (TBZA) and three new complexes of Co(II, Cu(II), and Zn(II) have been synthesized.
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.