New web interface for viewing and downloading crystal structures

Over on our eScience pages, Aileen Day has blogged about linking 2D structures in ChemSpider to the corresponding experimental 3D structures in the Cambridge Structural Database (CSD).

As well as these links, you can go also go directly from Royal Society of Chemistry journal articles to corresponding entries in the CSD. These links now resolve to a brand new interface over at the Cambridge Crystallographic Data Centre (CCDC), where anyone can immediately see interactive 3D visualisations of structures along with chemical interpretations.

The best example of this is probably a recent structure of vanillic acid and theophylline (see the image below), a flavoursome combination, as a form of vanillic acid gives, yes, you guessed it, the flavour of vanilla, whereas theophylline is found in cocoa beans. This happens to be the 750,000th entry added to the CSD! It’s a structure reported in a CrystEngComm article by Ayesha Jacobs and Francoise Amombo Noa from the Cape Peninsula University of Technology in South Africa.

CSD entry

This new web interface is great news for our readers, as it provides a much richer user experience for viewing CSD structures after clicking on links within Royal Society of Chemistry journal articles. You can also download the structures, along with all of the available experimental data. You can do this from all of the platforms that you use to read Royal Society of Chemistry articles, including your mobile devices. And it’s up to the minute – as soon as crystal structures are published in a Royal Society of Chemistry journal, the corresponding entries are made available through an automated feed from us to the CCDC. Give it a try!

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Communicating Crystallography

The Chemical Crystallography Group of the British Crystallographic Association recently held its 2014 autumn meeting — “Communicating Crystallography” — in conjunction with the Royal Society of Chemistry, on 19th November 2014 at Burlington House, London.

With 2014 being the UNESCO International Year of Crystallography, there was no better time to have a meeting to showcase and discuss crystallography-based outreach and education.

Three sessions of talks encompassed the theme of “Communicating Crystallography” from educational, publishing and data presentation points of view. The session on publishing was delivered by the Royal Society of Chemistry and showed how crystallography (and chemistry) can be disseminated through a range of channels — journals, databases and social media.

Topics covered during the sessions included: outreach to students and the general public; communication of results in journals, databases and social media; and curation of data. The insights gained from the meeting have relevance well beyond the confines of chemical crystallography.

Communicating Crystallography From left to right: Simon J. Coles,
Guy Jones, Serin Dabb and David Sait
present at “Communicating Crystallography”.

The speakers and the audience were excellently engaged, creating a very successful and enjoyable meeting. Thanks go to all involved!

View the talks from the meeting here.


This Blog post is based on material kindly provided by Carl Schwalbe (Aston University), Natalie Johnson (University of Newcastle) and Simon J. Coles (University of Southampton; Chair of the Chemical Crystallography Group).

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Improved catalysts for carbon dioxide photoreduction

Carbon dioxide (CO2) can be reduced to give methane using light, in the presence of a catalyst. This process is attractive as it provides a potential feedstock for other processes as well as removing the greenhouse gas CO2 from the atmosphere. The catalyst is key to the photoreduction, and ZnGaNO is a promising candidate as it is stable, environmentally friendly and absorbs light in the visible region, which is suitable for the reduction of CO2.

A new paper reports the synthesis of ZnGaNO nanorods by molten salt ion exchange, which represents a milder method than that used conventionally. This involves use of ZnCl2 as both a source of Zn and a molten salt. It is nitrided at 750 °C for five hours, along with KGaO2, as represented below.

Photocatalysts by molten salt ion exchange

The as-prepared nanorods show enhanced performance as catalysts for CO2 reduction. The rate of methane evolution is four times higher than that using ZnGaNO from solid state synthesis. As the photoreaction takes place on the surface of the catalyst, the larger surface area of the nanorods is thought to be significant. In addition, the nanorods possess a higher concentration of Zn ions owing to a lower synthesis temperature, which facilitates better energy absorption. There are also less surface defects in the nanorods, so recombination of carriers is disfavoured.

For more details, see the full paper at:

Molten salt ion exchange route to ZnGaNO single crystal nanorods for improved CO2 photoreduction to CH4
P. Zhou, S. C. Yan and Z. G. Zou
CrystEngComm, 2015, DOI: 10.1039/C4CE02198C


Gwenda Kyd Gwenda Kyd has a PhD in metallocarborane chemistry from the University of Edinburgh. Other research work includes the spectroscopic study of the structure of glasses and organometallic electron-transfer reactions and the preparation of new inorganic phosphors. She has recently published a book on chemicals from plants.
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December’s HOT articles

We have our year end batch of HOT articles which are free to access for 4 weeks. These have also been compiled into a collection and are available for viewing on our website.

A 3D porous supramolecular architecture via π–π assembly of 2D metal–organic frameworks (MOFs): structure-versus-luminescence reversibility and gas adsorption properties
Chih-Chieh Wang, Gia-Bin Sheu, Szu-Yu Ke, Chi-Yang Shin, Yu-Jen Cheng, Yi-Ting Chen, Chia-Hsing Cho, Mei-Lin Ho, Wen-Tin Chen, Ru-Hsio Liao, Gene-Hsiang Lee and Hwo-Shuenn Sheu
CrystEngComm, 2015, Advance Article
DOI: 10.1039/C4CE01849D

Graphical Abstract

Free to access until 6th January 2015


Flux-mediated crystal growth of metal oxides: synthetic tunability of particle morphologies, sizes, and surface features for photocatalysis research
Jonathan Boltersdorf, Nacole King and Paul A. Maggard
CrystEngComm, 2015, Advance Article
DOI: 10.1039/C4CE01587H

Graphical Abstract

Free to access until 6th January 2015


Trinuclear {Sr[UO2L3]2(H2O)4} and pentanuclear {Sr[UO2L3]4}2− uranyl monocarboxylate complexes (L-acetate or n-butyrate ion)
Anton V. Savchenkov, Vladislav V. Klepov, Anna V. Vologzhanina, Larisa B. Serezhkina, Denis V. Pushkin and Viktor N. Serezhkin
CrystEngComm, 2015, Advance Article
DOI: 10.1039/C4CE02103G

Graphical Abstract

Free to access until 1st January 2015


Bulk crystal growth of hybrid perovskite material CH3NH3PbI3
Yangyang Dang, Yang Liu, Youxuan Sun, Dongsheng Yuan, Xiaolong Liu, Weiqun Lu, Guangfeng Liu, Haibing Xia and Xutang Tao
CrystEngComm, 2015, Advance Article
DOI: 10.1039/C4CE02106A

Graphical Abstract

Free to access until 1st January 2015

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Pine-like manganese dioxide for use in battery anodes

Posted on behalf of Rachel Coulter, web writer for CrystEngComm

In their recent CrystEngComm paper, Sun and co-workers produce manganese dioxide particles with different shapes using electrospun organic template molecules and hydrothermal synthesis. Using fibres of polyacetonitrile and carbon results in ‘pine like’ nanorods, which demonstrate promising electrochemical performance for use as an anode material in lithium ion batteries.

Electrospinning — drawing fibres out of solution using an electrical charge — is used here to create organic precursors that are used as templates in hydrothermal synthesis to create unique nanostructures. First, manganese dioxide nanorods are produced and, depending on the template, can be solid or hollow. Then, further heat treatment gives 3D ‘pine like’ spikey structures resulting from the growth of small nanorods perpendicular to the first direction of growth.

An example of manganese dioxide α-MnO2 ‘pine like’ nanostructures from Sun and co-workers is shown below.

An example of manganese dioxide α-MnO2 ‘pine like’ nanostructures from Sun and co-workers.

Lithium ion batteries are all around us in electronic devices and are composed of 3 parts — a cathode, an electrolyte and an anode. Transition metal oxides, such as manganese dioxide, have been widely studied as anode materials owing to their stability and desirable electrochemical characteristics such as high capacity and high rate performance.

The large surface area and large contact interfaces for lithium ion transport results in potential application for these manganese dioxide nanostructures as an anode material. High reversible capacity and retained good performance after numerous cycles confirm this, and the results are comparable to other leading materials. The authors hope that this method can now be applied to other transition metal oxides.

Read more detail in the full article at:

Morphology and crystallinity-controlled synthesis of MnO2 hierarchical nanostructures and their application in lithium ion batteries
Dongfei Sun, Jiangtao Chen, Juan Yanga and Xingbin Yan
CrystEngComm, 2014, 16, 10476-10484
DOI: 10.1039/C4CE01604A


Rachel Coulter is currently working on a PhD at the University of Liverpool investigating near infrared absorbing materials. Her interests include solvothermal synthesis, optical applications of inorganic compounds and synthesis of nanoparticles. She received an MChem from the University of Edinburgh in 2011, which included an Erasmus year in Lille, France.

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November’s HOT articles

We have a new crop of HOT articles which are free to access for 4 weeks. These have also been compiled into a collection and are available for viewing on our website.

Will it crystallise? Predicting crystallinity of molecular materials
Jerome G. P. Wicker and Richard I. Cooper
CrystEngComm, 2015, Advance Article
DOI: 10.1039/C4CE01912A

Graphical Abstract

Free to access until 28th December 2014


New evidence of a thermodynamically stable nanophase: CdS in 4 M KOH–tert-butanol solution
Jinsheng Zheng, Xiaogang Xue, Dongsong Li and Yibing Zhao
CrystEngComm, 2015, Advance Article
DOI: 10.1039/C4CE01901F

Graphical Abstract

Free to access until 28th December 2014


Morphology-controlled synthesis and structural characterization of ternary AlxGa1−xN nanostructures by chemical vapor deposition
Fei Chen, Xiaohong Ji and Qinyuan Zhang
CrystEngComm, 2015, Advance Article
DOI: 10.1039/C4CE01886A

Graphical Abstract

Free to access until 28th December 2014


Tuning the size and shape of nano-boehmites by a free-additive hydrothermal method
Pablo Pardo, Noemí Montoya and Javier Alarcón
CrystEngComm, 2015, Advance Article
DOI: 10.1039/C4CE02094D

Graphical Abstract

Free to access until 28th December 2014

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Will it crystallise?

Written by Laura Fisher for Chemistry World

One of the biggest barriers when it comes to studying the structures of molecules is the ability to obtain them in a crystalline form for x-ray diffraction. Now, Richard Cooper and Jerome Wicker at the University of Oxford, UK, have developed a machine learning approach to predict whether a small organic molecule will be able to crystallise. Since crystallinity is vital both for determining structures, and also for the delivery of many drugs, this work could provide valuable information.

0χv was found to give the highest predictive accuracy in determining crystallisation propensity

0χv was found to give the highest predictive accuracy in determining crystallisation propensity

Machine learning involves the construction of algorithms that can learn from data, and it has been used in the past to predict the solubilities and melting points of materials. Cooper and Wicker set out to test whether simple two-dimensional information, such as atom types, bond types and molecular volume, could be used to predict if a material would crystallise.

Interested? Read the full story at Chemistry World.

The original article can be read below:

Will it crystallise? Predicting crystallinity of molecular materials
Jerome G. P. Wicker and Richard I. Cooper
CrystEngComm, 2015, Advance Article
DOI: 10.1039/C4CE01912A

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October’s HOT articles

Please take a look at our new batch of HOT articles which are free to access for 4 weeks only!

Our HOT articles have also been compiled into a collection and are available for viewing on our website

Cocrystallization of pyrogallol[4]arenes with 1-(2-pyridylazo)-2-naphthol
Constance R. Pfeiffer, Drew A. Fowler, Simon Teat and Jerry L. Atwood
CrystEngComm, 2014, Advance Article
DOI: 10.1039/C4CE01768D

Graphical Abstract

Free to access until 26th November 2014


Structural trends in hybrid perovskites [Me2NH2]M[HCOO]3 (M = Mn, Fe, Co, Ni, Zn): computational assessment based on Bader charge analysis
Monica Kosa and Dan Thomas Major
CrystEngComm, 2014, Advance Article
DOI: 10.1039/C4CE01387E

Graphical Abstract

Free to access until 26th November 2014


Halogen-bond driven co-crystallization of potential anti-cancer compounds: a structural study
Christer B. Aakeröy, Dhanushi Welideniya, John Desper and Curtis Moore
CrystEngComm, 2014, 16, 10203-10209
DOI: 10.1039/C4CE01614A

Graphical Abstract

Free to access until 26th November 2014


 

Generation of luminescence in biomineralized zirconia by zirconia-binding peptides
D. Rothenstein, D. Shopova-Gospodinova, G. Bakradze, L. P. H. Jeurgens and J. Bill
CrystEngComm, 2014, Advance Article
DOI: 10.1039/C4CE01510J

Graphical Abstract

Free to access until 26th November 2014

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Ionic Liquids for controlled crystallisation of pharmaceuticals

Control of the crystal form of pharmaceutically important molecules such as paracetamol is crucial to the successful development of drug molecules.  Conventional crystallisation from organic solvents can lead to unwanted forms with poor physicochemical properties.  Crystallisation from ionic liquids (ILs) offers a potential alternative.  ILs are composed entirely of ions and have low melting points as their cationic components are large and unsymmetrical, resulting in low lattice energies.

A new paper shows how the crystallisation of paracetamol, commonly used to reduce pain and fever, from ILs can be controlled.   Use of two ILs, 1-hexyl-3-methylimidazolium hexafluorophosphate ([hmim][PF6]) and 1-butyl-3-methylimidazolium hexafluorophosphate ([bmim][PF6]) was studied, under cooling crystallisation conditions.

The thermodynamically stable monoclinic I form of paracetamol was obtained from both ILs but the crystal size and shape varied with the IL used, the solution concentration and the mechanism of crystal growth.  One of the samples produced is shown below.

Acetaminophen crystallised from an ionic liquid

Crystal habits not commonly produced by conventional crystallisation could be produced – elongated prisms from [bmim][PF6] and trigonal bipyramids from [hmim][PF6]. These results suggest that ILs have potential value for the crystal engineering of pharmaceutically important molecules.

For full details, see the paper at:

Crystallisation control of paracetamol from ionic liquids

K. B. Smith, R. H. Bridson and G. A. Leeke

CrystEngComm, 2014, Advance Article
DOI: 10.1039/C4CE01796J

___________________________________________________________________________________________________

Gwenda KydGwenda Kyd has a PhD in metallocarborane chemistry from the University of Edinburgh. Other research work includes the spectroscopic study of the structure of glasses and organometallic electron-transfer reactions and the preparation of new inorganic phosphors. She has recently published a book on chemicals from plants.

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WO3 nanostructures for exhaust fume gas sensing

As the number of cars continues to increase, the problem of hazardous exhaust fumes such as nitrogen dioxide (NO2) becomes more pressing.  New gas sensors are required to determine the quantities of these gases quickly and accurately.  These are often made of metal oxide semiconductors, including tungsten trioxide (WO3), which are easily fabricated, low cost materials.  Nano-sized structures typically possess better gas adsorption properties than the bulk material due to favourable surface effects but particles of different shapes (morphologies) could also have different gas-sensing properties.

A new paper presents a method of producing three different morphologies of WO3 nanostructures and studies their gas-sensing abilities.  In the simple hydrothermal synthesis, control of morphology is achieved using different amounts of citric acid, thereby changing the number of available carboxyl-groups.  This produces nanoparticles (0D), nanoplates (2D) and hierarchical microspheres (3D).  Among these 3 morphologies, the hierarchical structures are found to show the best gas-sensing properties towards NO2 (see diagram below), with a high sensitivity, a fast response time and operating at a relatively low temperature (200oC).

WO3 nanostructures as gas sensors

Authors conclude that this is due to an increased number of defects present in the structure which increases the number of gas adsorption sites on the surface, while their internal structure accelerates transport of the gas molecules to the sensing sites.

For more information, see the full article at:

Carboxyl-directed hydrothermal synthesis of WO3 nanostructures and their morphology-dependent gas-sensing properties

Shouli Bai, Kewei Zhang, Xin Shu, Song Chen, Ruixian Luo, Dianqing Li and Aifan Chen

CrystEngComm, 2014, Advance Article
DOI: 10.1039/C4CE01167H

_____________________________________________________________________________________________________

Gwenda KydGwenda Kyd has a PhD in metallocarborane chemistry from the University of Edinburgh. Other research work includes the spectroscopic study of the structure of glasses and organometallic electron-transfer reactions and the preparation of new inorganic phosphors. She has recently published a book on chemicals from plants.

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