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
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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
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NLO chromophores containing dihydrobenzothiazolylidene and dihydroquinolinylidene donors with an azo linker: Synthesis and optical properties
Mohamed Ashraf,Ayele Teshome,Andrew J. Kay,Graeme J. Gainsford,M. Delower H. Bhuiyan,Inge Asselberghs,Koen Clays +6 more
TL;DR: In this paper, a series of nonlinear optical chromophores containing either a dihydrobenzothiazolylidene (DZL) donor with an azo linker was synthesized and the results demonstrate the versatility of coupling a diazonium salt to a donor-methylidene nucleus.
Journal ArticleDOI
A Photomagnetic Sponge: High-Temperature Light-Induced Ferrimagnet Controlled by Water Sorption
TL;DR: A cyanide-bridged coordination polymer, {[MnII(imidazole)]2[WIV(CN)8]} n, exhibiting the highest light-induced magnetic ordering temperature ever observed and a magnetic hysteresis loop up to 90 K is reported.
Journal ArticleDOI
New Heterometallic Hybrid Polymers Constructed with Aromatic Sulfonate-Carboxylate Ligands: Synthesis, Layered Structures, and Properties
TL;DR: In this article, three novel alkali metal-cadmium coordination polymers were synthesized and characterized by single crystal X-ray diffraction and spectroscopic and thermogravimetric methods.
Journal ArticleDOI
Synthesis and Antitubercular Activity of 2‐(substituted phenyl/benzyl‐amino)‐6‐(4‐chlorophenyl)‐5‐(methoxycarbonyl)‐4‐methyl‐3,6‐dihydropyrimidin‐1‐ium Chlorides
Venugopala K. Narayanaswamy,Susanta K. Nayak,Melendhran Pillay,Renuka T. Prasanna,Yacoob Coovadia,Bharti Odhav +5 more
TL;DR: Among all the tested compounds in the series, compounds 7 and 11 emerged as promising antitubercular agents at 16 μg/mL against multidrug resistance tuberculosis and over 64’μg /mL against extensively drug resistance tuberculosis.
References
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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.