Chemical Crystallography

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Resources

This section contains links to crystallographic resources that you may find useful. You will also find talks and information prepared by members of the research group.

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Variable Temperature sport DFT Barluenga's Reagent absolute configuration Difficult Data radiation damage ACA space groups fluoride binding crystallographic computing Structure of the Month Diamond Light Source matchbOx errors porphyrins Art catenanes rotaxanes Friedel opposites CRYSTALS phase transitions hydrogen bonding structure-property correlations synchrotron Chiral Selection diffuse scattering solid state NMR host-guest complexes MOFs Outreach BCA modulation disorder modulated structures least squares refinement neutrons teaching BIG STRUCTURES toolkit molecular dynamics validation ISIS crystallisation SMTK hydrogen CRYSTALS release polymorphism machine learning Red Kite Network

Research

Howard Flack and the Flack Parameter (D.J. Watkin & R.I. Cooper) Posted on: Sep 26th, 2020
Increasing the performance, trustworthiness and practical value of machine learning models: a case study predicting hydrogen bond network dimensionalities from molecular diagrams (A.P. Frade, P. McCabe & R.I. Cooper) Posted on: Mar 12th, 2020
A hexagonal planar transition-metal complex (M. Garçon, C. Bakewell, G. A. Sackman, A. J. P. White, R. I. Cooper, A. J. Edwards & M. R. Crimmin) Posted on: Oct 17th, 2019
Unexpected Behaviour in Derivatives of Barluenga's Reagent (L. C. F. Morgan, Y. Kim, J. N. Blandy, C. A. Murray, K. E. Christensen & A. L. Thompson) Posted on: Aug 30th, 2018
ECM31, Oviedo and ECA Crystallographic Computing School, Mieres Posted on: Aug 29th, 2018
An enhanced set of displacement parameter restraints in CRYSTALS (P. Parois, J. Arnold and R.I. Cooper) Posted on: Jun 24th, 2018
Prizes at the BCA Spring Meeting 2018 in Warwick Posted on: Apr 5th, 2018
Some Experimental Aspects of Absolute Configuration Determination using Single Crystal X-Ray Diffraction (A. L. Thompson, S. F. Jenkinson & G. W. J. Fleet) Posted on: Nov 1st, 2017
HUG and SQUEEZE: using CRYSTALS to incorporate resonant-scattering in the SQUEEZE structure factor contributions to determine absolute structure (R.I. Cooper, H.D. Flack and D.J. Watkin) Posted on: Oct 23rd, 2017
IUCr 2017 Posted on: Sep 8th, 2017
Will They Co-crystallize? (J.G.P. Wicker, L.M. Crowley, O. Robshaw, E.J. Little, S. Stokes, R.I. Cooper and S.E. Lawrence) Posted on: Jul 6th, 2017
A publicly available crystallisation data set and its application in machine learning (M. Pillong, C. Marx, P. Piechon, J.G.P. Wicker, R.I. Cooper and T. Wagner) Posted on: Jun 20th, 2017
BCA Poster Prizes for Laura and James Posted on: Apr 20th, 2017
Beyond Rotatable Bond Counts: Capturing 3D Conformational Flexibility in a Single Descriptor (J.G.P. Wicker and R.I. Cooper) Posted on: Nov 24th, 2016
EMC6 - The 6th Moroccan School of Crystallography Posted on: Nov 22nd, 2016
Hydrogen-Bonded Homoleptic Fluoride-Diarylurea Complexes: Structure, Reactivity, and Coordinating Power (L. Pfeifer, K. M. Engle, G. W. Pidgeon, H. A. Sparkes, A. L. Thompson, J. M. Brown & V. Gouverneur) Posted on: Sep 23rd, 2016
Why direct and post-refinement determinations of absolute structure may give different results (D.J. Watkin and R.I. Cooper) Posted on: Sep 19th, 2016
Report on the sixth blind test of organic crystal structure prediction methods (A. M. Reilly, R. I. Cooper, C. S. Adjiman, S. Bhattacharya, A. D. Boese ... Posted on: Aug 2nd, 2016
2016 British Crystallographic Association Meeting Posted on: Apr 8th, 2016
SCANZ 2016 Posted on: Apr 2nd, 2016

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