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  Availability   All items  
  Record Format   Book  
  Shelf Number   548 MUL  
  Title   Crystal structure refinement : a crystallographers guide to SHELXL / Peter Müller [and four others] ; edited by Peter Müller.  
  Imprint   Oxford : Oxford University Press, 2006.  
  Collation   xvii, 213 pages :  illustrations ;  24 cm. +  1 CD-ROM (4 3/4 in.).  
  Bibliography Note   Includes bibliographical references (p. [204]-210) and index.  
  Contents   Contents: 1. SHELXL -- 2. Crystal structure refinement -- 3. Hydrogen atoms -- 4. Atom type assignment -- 5. Disorder -- 6. Pseudo-symmetry / Peter Müller -- 7. Twinning / Regine Herbst-Irmer -- 8. Artefacts / Peter Müller -- 9. Structure validation / Anthony L. Spek -- 10. Protein refinement / Thomas R. Schneider -- 11. Protein structure (cross) validation / Michael R. Sawaya -- 12. General remarks / Peter Müller.  
  Description   Crystal Structure Refinement is a mixture of textbook and tutorial. As A Crystallographers Guide to SHELXL it covers advanced aspects of practical crystal structure refinement, which have not been much addressed by textbooks so far. After an introduction to SHELXL in the first chapter, a brief survey of crystal structure refinement is provided. Chapters three and higher address the various aspects of structure refinement, from the treatment of hydrogen atoms to the assignment of atom types, to disorder, to non-crystallographic symmetry and twinning. One chapter is dedicated to the refinement of macromolecular structures and two short chapters deal with structure validation (one for small molecule structures and one for macromolecules). In each of the chapters the book gives refinement examples, based on the program SHELXL, describing every problem in detail. It comes with a CD-ROM with all files necessary to reproduce the refinements.--Publisher.  
  System Requirements   Technical support is not provided for this free CD-ROM.  
    This CD-ROM should run automatically on computers running Microsoft® Windows.® If it does not happen or you are using a computer running Mac OS® please run the file SHELXL.html.  
  Series   International Union of Crystallography texts on crystallography ; 8  
  Author(s)/Contrib.   Müller, Peter, 1970-  
    Herbst-Irmer, Regine.  
    Spek, Anthony.  
    Schneider, Thomas.  
    Sawaya, Michael.  
  Subjects   Crystals -- Structure.  
    Crystals -- Refining.  
    Crystals -- Data processing.  
  ISBN   9780198570769 hardback  
  Record Number   000111695  
  Digital Object    cover   
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