We think you have liked this presentation. If you wish to download it, please recommend it to your friends in any social system. Share buttons are a little bit lower. Thank you!
Presentation is loading. Please wait.
Published byGabriel Morales
Modified over 2 years ago
S.J. Coles a, P.N. Horton a, M.B. Hursthouse a, L. Male a, R.A. Stephenson a, W. Clegg b, R.W. Harrington b, L. Russo b. a School of Chemistry, University of Southampton, UK.; b School of Natural Sciences, University of Newcastle upon Tyne, UK. The UK National Crystallography Service (NCS) is an amalgamation of resources at two centres; Southampton Chemical Crystallography Group and Daresbury Synchrotron Radiation Source (Newcastle component). This service, acting as a centre of expertise, provides state-of-the-art facilities and knowledge in the technique of small-molecule crystal structure determination and is available free to all UK academics eligible to apply to the EPSRC Chemistry programme. Throughout its 25 year existence the service has pioneered development of the technique and provided innovations that have enabled structural science in the UK to flourish. The Service offers 'data collection only' or 'full structure determination' opportunities and specialises in handling extremely demanding samples and datasets. It also offers specialist experiments, such as charge density determinations, high- and variable-temperature data collections and multiple collections to elucidate phase transitions and structure-property relationships. The experience and expertise of the National Service staff is passed on to UK postgraduate and postdoctoral workers at our biennial Advanced Skills Workshop (held in alternate years to the Durham BCA School). This provides insights into the handling of difficult samples, both in the home laboratory and at the synchrotron. We have just started a three year period of funding that will run until late 2009, ensuring the continued provision of these facilities for some time to come. The EPSRC National Crystallography Service – A Valuable Extension of your Home Laboratory The Synchrotron Component For those samples that are too small or weakly diffracting to provide suitable data at Southampton a linked service is provided at the Daresbury SRS. Allocations on Station 9.8 (ca days per annum) permit regular expert investigation of these pre-screened samples, ensuring that only the most challenging and suitable samples are run at the SRS and providing the shortest timescale for access to these oversubscribed world-leading facilities. As a result of the increased funding to 2009 Dr Luca Russo has joined the Newcastle/Daresbury team. Non Routine Experiments Our services include specialist experiments, including multiple collections to elucidate phase transitions and structure-property relationships, high- and variable-temperature data collections and charge density determinations. Data collection in the temperature range K not only provides excellent data routinely, but also enables us to access previously uncharacterised phases. Additionally, custom built variable temperature data collection software allows us to fully characterise phase transitions by combining temperature ramping with data collection in an automated manner. The study to the left comprises 40 data collections at different temperatures and was completed in under 24 hours. Can you see anything in this diffraction pattern? Weak as it is (and the diffraction was completely invisible in the home laboratory and even at Southampton), it was sufficient to generate over 13,000 reflections in a few hours for successful solution and refinement of the structure in space group P1. Such samples are frequently encountered in our work. The molecular structure is shown here, with H atoms and minor disorder components (of the long chains!) omitted. This work (with Prof. Mike North at Newcastle) is part of a catalysis project. Recent SRS service publications have appeared in such high-impact journals as Angewandte Chemie, Crystal Growth and Design, Organometallics, Journal of Physical Chemistry B, and Chemical Communications. It is planned that the SR service component will move to Diamond in 2008, when the SRS closes and the small-molecule beamline at Diamond becomes available. Southampton Latest News We are proud to announce the appointment of two new members of staff. Dr. Louise Male has joined us as a PDRA and will begin the extension of our activities into the area of structure solution from powder diffraction data. Dr. Richard Stephenson is now our Systems Administrator and will be developing the e-Science services we offer. Pna2 1 Cmc2 1 Our state-of-the-art equipment allows us to rapidly collect very accurate high resolution intensity data on the most demanding samples. By special arrangement we offer data collection and advice on the determination of electron density distributions in the solid state. We have recently gained funding to investigate the process of bond formation by charge density analysis and solid state 17 O NMR (in collaboration with Nottingham Trent and Warwick Universities). The renewed funding included an upgrade of our diffraction equipment and we now have an APEXII detector coupled with our high flux source. Additionally, we have replaced our liquid nitrogen cryogenic system with a pair of Oxford Cryosystems Cobra © devices. A new component of our services, as a result of renewal funding, is the provision of a solid state characterisation facility. We can now offer Differential Scanning Calorimetry (Mettler Toledo 821e DSC) and Hot Stage Microscopy (Mettler Toledo FP90 Hot Stage). As part of our e-Science initiative we now offer a sample tracking service. All users are issued with a digital certificate that allows them to monitor the progress of their samples through our system. The sample handling process is automatically updated at various points during the experiment and this can be securely viewed at any time. Weakly Diffracting & Hard to Handle Crystals A rotating anode equipped with the world's first focusing optics for molybdenum radiation provides the brightest available laboratory source dedicated to small-unit-cell structure determinations. A typical twin refinement Data collection and refinement on large small molecules This diffraction pattern from a 1:1 twin (180° rotation about the a axis) was deconvoluted and refined to an R-factor of 8.5% Coupled with the latest CCD technology and data processing software, this enables us to examine exceptionally small crystals (ca 10μm min dimensions) and deconvolute twinned or incommensurate datasets. This technology also enables us to derive structures originating from the most demanding areas of chemistry, such as supramolecular, nanomaterials and biological chemistry. Shown here are two datasets (one of multiple TTF molecules, and the other a molecular grid) each comprising of more than 40,000 unique reflections with over 4000 parameters and refined to R- factors below 10%. The National Crystallography Service is pioneering a new approach to the publication of crystal structure data. Our e-Crystals archive is capable of openly making available all the digital information generated during the course of a structure determination. This innovation has led us to review our publication policy, which can be viewed on our website Typical Laplacian of the electron density distribution in a cyclophosphazene
120K293K 395K S.J. Coles a, P.N. Horton a, M.B. Hursthouse a, W. Clegg b & R.W. Harrington b. a School of Chemistry, University of Southampton, UK.; b.
N8 Assets Meeting Wednesday 14 th March MBS, University of Manchester.
Selecting Outstanding Teachers for Level 4 Schools Spring 2010 Massachusetts Department of Elementary and Secondary Education.
D. Britton8/Nov/2006GridPP3 Last 30 Days of CSA06 RAL.
1 TECHNOLOGY. 2 Productivity A university President has observed that education is one of the few areas that has not improved productivity in decades.
SETsquared cleantech workshop: funding opportunities 9 th November 2009.
University of Warwick 4 th March Developing.
Department for Work and Pensions 1 Universal Credit Speaker name May 2012.
Open Access Institutional Repositories (OA IRs): Leadership, Direction and Launch University of Southampton. 25th and 26th January, 2005
Insert Local Authority Transformation Strategy Workshop Insert date This document is part of the personalisation toolkit
Manage an IT Project. Aim This presentation is prepared to support and give a general overview of the ‘How to Manage and IT Project’ Guide and should.
The Complete Administration System for the Domiciliary Care Provider.
E-Science and the Grid – Data, Information and Knowledge Tony Hey Director of UK e-Science Core Programme
Maintaining curiosity Factors that promote achievement in science June 2014.
Welcome to SEIs SeaPort-e Team Website Systems Engineering, Inc. Home Quality Assurance Team members Experience Contacts Task Orders Technical Instructions.
Using Learning Outcomes and Assessment Criteria Peter Noakes Department of Electronic Systems Engineering University of Essex.
Information Management and Publication in Crystallography I2S2 Workshop Future of Data Management Systems in the Structural Sciences, RAL, Oxon, 1 April.
Final Report Briefing Working Group 1A Public Safety Consolidation Effective Practices and Recommendations October 7, 2010.
Developing and Using Institutional Plans. Christopher D. Lambert Associate Director of Commission Relations ACCSCT.
An HML white paper: Agile IT A value-driven approach to IT delivery.
HND Supply Chain Management Implementation of Revised Framework Workshop 1 Ken White – SQA External Verifier 23 April 2013.
Summary of Future Shape Business Case The Future Shape business case proposes a fundamental change in the way the County Council operates. On Monday 24.
Bizmuth Engineering (PTY) Ltd Company Brochure. Summary Bizmuth Engineering Mission Statement: Bizmuth Engineering is dedicated to offering a technical.
September 23, 2010 continuous learners responsible, caring citizens Inspiring… In a global community.
Arts and Humanities Research Council The AHRC Funding Opportunities.
Manchester Computing Cross Council ICT Conference For e-Science & GRID May 2004 End to End Services to support an e-Science Community Professor M.
Welcome to Covance Contract Research Organisation.
RESPONSE TO INTERVENTION Secondary Leadership Teams Delaware Department of Education.
Graduate Study at Kent 2013 Dr Ruth Blakeley Social Sciences Director of Graduate Studies The Graduate School.
Technology that changes everything. About this Powerpoint Show The prime objective of this PPT is to introduce GP partners to the scope and depth of Trinitys.
© 2017 SlidePlayer.com Inc. All rights reserved.