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A Weighting Scheme for Least-Squares Structure Refinement

Jul 171979
 

Acta Cryst. (1979), A35, 698-699.    [ doi:10.1107/S0567739479001613 ]

The truncated Chebyshev polynomial provides a reliable scheme for the automatic determination of empirical weights for least-squares structure refinement when the errors are a function of |Fo|.

 Posted by Amber L. Thompson on July 17, 1979  Publications  Tagged with: crystallographic computing, CRYSTALS, least squares refinement, weighting schemes
absolute configuration ACA Art atomic displacement parameters BCA BIG STRUCTURES Bragg Centenary catalysis catenanes Chiral Selection crystallisation crystallographic computing CRYSTALS CRYSTALS release DFT Diamond Light Source Difficult Data disorder DSC ECM errors fluoride binding Friedel opposites History of Crystallography host-guest complexes hydrogen ISIS least squares refinement machine learning matchbOx modulated structures MOFs Nobel Prize Outreach polymorphism porphyrins Red Kite Network rotaxanes SMTK solid state NMR space groups sport Structure of the Month structure-property correlations synchrotron teaching thiosemicarbazones toolkit Variable Pressure Variable Temperature

Research

  • 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
  • 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
  • Absolute structure determination using CRYSTALS (R.I. Cooper, D.J. Watkin and H.D. Flack) Posted on: Mar 7th, 2016
  • UCLAN seminar Posted on: Feb 23rd, 2016
  • ECRISLA 2015 Posted on: Dec 23rd, 2015
  • Crystal structures of increasingly large molecules: meeting the challenges with CRYSTALS software (P. Parois, R.I. Cooper & A.L. Thompson) Posted on: May 30th, 2015
  • RSC Poster Prize for Sophie at BCA 2015 Posted on: Apr 3rd, 2015
  • Annotated article on RSC Learn Chemistry site Posted on: Feb 3rd, 2015
  • Will it crystallise? Predicting crystallinity of molecular materials (J.G.P. Wicker and R.I. Cooper) Posted on: Nov 4th, 2014
  • Toward the Understanding of Modulation in Molecular Materials: Barluenga's Reagent and its Analogues (Y. Kim, E.J. Mckinley, K.E. Christensen, N.H. Rees, and A.L. Thompson) Posted on: Oct 30th, 2014
  • IUCr 2014 Posted on: Aug 17th, 2014

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