Journal ArticleDOI
Mercury CSD 2.0 – new features for the visualization and investigation of crystal structures
Clare F. Macrae,Ian J. Bruno,James A. Chisholm,Paul R. Edgington,Patrick McCabe,Elna Pidcock,Lucia Rodriguez-Monge,Robin Taylor,Jacco van de Streek,Peter A. Wood +9 more
Reads0
Chats0
TLDR
Mercury as discussed by the authors is a crystal structure visualization tool that allows highly customizable searching of structural databases for intermolecular interaction motifs and packing patterns, as well as the ability to perform packing similarity calculations between structures containing the same compound.Abstract:
The program Mercury, developed by the Cambridge Crystallographic Data Centre, is designed primarily as a crystal structure visualization tool. A new module of functionality has been produced, called the Materials Module, which allows highly customizable searching of structural databases for intermolecular interaction motifs and packing patterns. This new module also includes the ability to perform packing similarity calculations between structures containing the same compound. In addition to the Materials Module, a range of further enhancements to Mercury has been added in this latest release, including void visualization and links to ConQuest, Mogul and IsoStar.read more
Citations
More filters
Journal ArticleDOI
How focussing on hydrogen bonding interactions in amino acids can miss the bigger picture: a high-pressure neutron powder diffraction study of ε-glycine
TL;DR: In this article, a combination of Hirshfeld surface analysis, periodic DFT, PIXEL and symmetry-adapted perturbation theory calculations is used to analyze the thermodynamic stability of two phases of glycine, the trigonal and e-form.
Journal ArticleDOI
Photoactivated linkage isomerism in single crystals of nickel, palladium and platinum di-nitro complexes – a photocrystallographic investigation
Mark R. Warren,Simon K. Brayshaw,Lauren E. Hatcher,Andrew L. Johnson,Stefanie Schiffers,Anna J. Warren,Simon J. Teat,John E. Warren,Christopher H. Woodall,Paul R. Raithby +9 more
TL;DR: The results suggest that while steric factors in the isomerization processes are important there may also be a kinetic effect relating to the lability of the metal involved.
Journal ArticleDOI
Compressed Arsenolite As4O6 and Its Helium Clathrate As4O6·2He
Piotr A. Guńka,Kamil Dziubek,Andrzej Gładysiak,Maciej Dranka,Jacek Piechota,Michael Hanfland,Andrzej Katrusiak,Janusz Zachara +7 more
TL;DR: In this article, the crystal structure of arsenolite, the cubic polymorph of molecular arsenic(III) oxide, has been determined by single-crystal X-ray diffraction up to 30 GPa.
Journal ArticleDOI
Synthesis, structure, UV–Vis–IR spectra, magnetism and theoretical studies on CuII[(2-aminomethyl)pyridine](thiocyanate)2 and comparisons with an analogous CuII complex
TL;DR: In this article, the title complex was synthesized under self-assembly conditions using Cu(acetate)2·H2O, 2-amp (= 2-aminomethylpyridine) and KSCN, and was characterized by IR, elemental analysis and single crystal structural analysis, and its spectral and RT magnetic properties were investigated.
Journal ArticleDOI
Effect of o-difluoro and p-methyl substituents on the structure, optical properties and anti-inflammatory activity of phenoxy thiazole acetamide derivatives: Theoretical and experimental studies
Hussien Ahmed Khamees,Yasser Hussein Eissa Mohammed,Sannaiah Ananda,Fares Hezam Al-Ostoot,Sangappa Y,Saad Alghamdi,Shaukath Ara Khanum,Mahendra Madegowda +7 more
TL;DR: In this article, the density functional theory (DFT) with B3LYP functional based on highest basis set 6-311++G(d,p) was employed to calculate the geometry and compared to the experimental data.
References
More filters
Journal ArticleDOI
Patterns in Hydrogen Bonding: Functionality and Graph Set Analysis in Crystals
TL;DR: In this article, a review of the most promising systematic approaches to resolving this enigma was initially developed by the late M. C. Etter, who applied graph theory to recognize, and then utilize, patterns of hydrogen bonding for the understanding and design of molecular crystals.
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
TL;DR: 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.
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
IsoStar: A library of information about nonbonded interactions
TL;DR: Crystallographic and theoretical data on intermolecular nonbonded interactions have been gathered together in a computerised library (’IsoStar‘) and show that there is great variability in the geometrical preferences of different types of hydrogen bonds.
Journal ArticleDOI
COMPACK: a program for identifying crystal structure similarity using distances
TL;DR: In this article, the relative position and orientation of molecules are captured using interatomic distances, which provide a representation of structure that avoids the use of space-group and cell information, and can be used to determine whether two crystal structures are the same to within specified tolerances.