Download Crystal Structure Refinement: A Crystallographer's Guide to by Peter Müller, Regine Herbst-Irmer, Anthony Spek, Thomas PDF

By Peter Müller, Regine Herbst-Irmer, Anthony Spek, Thomas Schneider, Michael Sawaya

ISBN-10: 0198570767

ISBN-13: 9780198570769

ISBN-10: 1435609751

ISBN-13: 9781435609754

Crystal constitution Refinement is a mix of textbook and instructional. As A Crystallographers consultant to SHELXL it covers complex elements of useful crystal constitution refinement, that have no longer been a lot addressed via textbooks to date. After an creation to SHELXL within the first bankruptcy, a quick survey of crystal constitution refinement is supplied. Chapters 3 and better deal with many of the features of constitution refinement, from the therapy of hydrogen atoms to the task of atom varieties, to affliction, to non-crystallographic symmetry and twinning. One bankruptcy is devoted to the refinement of macromolecular buildings and brief chapters care for constitution validation (one for small molecule constructions and one for macromolecules). In all of the chapters the publication provides refinement examples, in accordance with this system SHELXL, describing each challenge intimately. It comes with a CD-ROM with all documents essential to reproduce the refinements.

Show description

Read or Download Crystal Structure Refinement: A Crystallographer's Guide to SHELXL (International Union of Crystallography Texts on Crystallography) PDF

Similar crystallography books

theory of x ray diffraction in crystals

This vintage through one of many nice figures in x-ray constitution research offers a full of life mathematical therapy of its topic. Addresses such basics as crystal faces and edges, the lattice postulate, lattice rows and panes, in addition to aspect, translation,and area teams. 1945 version.

Introduction to High-Temperature Superconductivity

`Covers the whole variety of homes of HTS. .. .belongs at the table of each scientist and engineer operating with HTS. 'MRS Bulletin`Because of HTSCs strength for a robust impression on company and society, it is vital that new and dealing engineers turn into a professional within the know-how. This ebook turns into a useful source for realizing the elemental features of the fabrics and the way they are often used.

X-Rays and Their Applications

This ebook is meant to supply a remedy of the construction, homes and purposes of X-rays appropriate for undergraduate classes in physics. it truly is was hoping that elements of it, a minimum of, might be necessary to scholars on different classes in physics, fabrics technological know-how, metallurgy, chemistry, engineering, and so forth.

Additional resources for Crystal Structure Refinement: A Crystallographer's Guide to SHELXL (International Union of Crystallography Texts on Crystallography)

Example text

6 Constraints in SHELXL SHELXL sets most constraints automatically (they can be changed by the user, of course); however some constraints must be applied manually as needed. First there are the already mentioned rigid group constraints. Rigid groups are defined and constrained with the AFIX instruction, which, in combination with two numbers, m and n, describes the geometry and mathematical treatment of the 16 Crystal structure refinement group. The AFIX command is followed by a list of the atoms in the rigid group and terminated by AFIX 0.

B: the same situation in the Newman projection, showing the torsion angle with a dotted-line arrow. C: Methyl group in acetonitrile: the circle through the hydrogen atoms corresponds to the line in space on which the hydrogen atoms must lie, regardless of the torsion angle. C. 3 Placing hydrogen atoms in SHELXL 29 the determined oxidation state of a metal atom, which can be a crucial piece of information for the chemist. Therefore it is considered good practice to include potentially acidic hydrogen atoms into the model only when they can actually be found in the difference electron density.

The problem of the torsion angle of a methyl group in acetonitrile, toluene or Cp*,3 etc. −H bond length and the however, is still relatively easy to solve: we know the C− − − − − H C H angle. That gives us a specific circle on which the three atoms must lie, and we even know the distances between the three atoms on that circle. 1). 2 Hydrogen bound to nitrogen and oxygen −H and O− −H bonds are well-known and Even though standard bond lengths for N− tabulated, it is frequently not clear whether a nitrogen or oxygen atom is protonated at all.

Download PDF sample

Crystal Structure Refinement: A Crystallographer's Guide to SHELXL (International Union of Crystallography Texts on Crystallography) by Peter Müller, Regine Herbst-Irmer, Anthony Spek, Thomas Schneider, Michael Sawaya


by Edward
4.5

Rated 4.11 of 5 – based on 44 votes