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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Journal ArticleDOI
A Two-Dimensional Polymer from the Anthracene Dimer and Triptycene Motifs
Radha Bhola,Payam Payamyar,Daniel J. Murray,Bharat Kumar,Aaron J. Teator,Martin U. Schmidt,Sonja M. Hammer,Animesh Saha,Junji Sakamoto,A. Dieter Schlüter,Benjamin T. King +10 more
TL;DR: A two-dimensional polymer based on the dimerization of anthraceno groups arranged in a triptycene motif is reported, and solvent-induced exfoliation provides monolayer sheets of the 2DP.
Journal ArticleDOI
Glucose, not cellobiose, is the repeating unit of cellulose and why that is important
TL;DR: Despite nomenclature conventions of the International Union of Pure and Applied Chemistry (IUPAC) and the international Union of Biochemistry and Molecular Biology, the repeating unit of cellulose is often said to be cellobiose instead of glucose as mentioned in this paper.
Journal ArticleDOI
A New Class of Metal-Cyclam-Based Zirconium Metal–Organic Frameworks for CO2 Adsorption and Chemical Fixation
Jie Zhu,Pavel M. Usov,Wenqian Xu,Paula J. Celis-Salazar,Shaoyang Lin,Matthew C. Kessinger,Carlos Landaverde-Alvarado,Meng Cai,Ann M. May,Carla Slebodnick,Dunru Zhu,Sanjaya D. Senanayake,Amanda J. Morris +12 more
TL;DR: Two new robust 3D porous metal-cyclam-based zirconium MOFs, which bear dual catalytic sites (Zr and Cu/Ni), enable chemistry not possible with the cyclam ligand under the same conditions and can be used as recoverable stable heterogeneous catalysts without losing performance.
Journal ArticleDOI
Pb17O8Cl18: A Promising IR Nonlinear Optical Material with Large Laser Damage Threshold Synthesized in an Open System
Hui Zhang,Min Zhang,Shilie Pan,Xiaoyu Dong,Zhihua Yang,Xueling Hou,Zheng Wang,Kelvin B. Chang,Kenneth R. Poeppelmeier +8 more
TL;DR: The introduction of Cl, an element with a large electronegativity, and Pb, a relatively heavy element to promote the optical properties, affords an oxide-based IR N LO material, Pb17O8Cl18 (POC), which is believed to be a promising IR NLO material.
Journal ArticleDOI
Synthesis, Structure, and Reactivity of Anionic sp(2) -sp(3) Diboron Compounds: Readily Accessible Boryl Nucleophiles.
Sabrina Pietsch,Emily C. Neeve,David C. Apperley,Ruediger Bertermann,Fanyang Mo,Di Qiu,Man Sing Cheung,Li Dang,Jianbo Wang,Udo Radius,Zhenyang Lin,Christian Kleeberg,Todd B. Marder,Todd B. Marder +13 more
TL;DR: Stoichiometric reaction of the isolated adducts with two representative series of organic electrophiles-namely, aryl halides and diazonium salts-demonstrate the relative reactivities of the anionic diboron compounds as nucleophilic boryl anion sources.
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.