Working with Unix Directories. Every file is in a directory (the prompt) ... To change directory cd ... list of the files in a directory the command is ls ...
The default treatment is to calculate idealized positions for the ... Some Caveats. If hydrogen distances and angles are important do NOT use HFIX cards! ...
PLATON TUTORIAL A.L.Spek, ... What is PLATON A Multipurpose Crystallographic Tool Compatible with and Complementary to P.D. SHELX & Bruker-AXS SHELXTL Public ...
having downloaded the powder data, 9 have. sent a total of 12 ... EXPO, FOX, PSSP, SHELXS, SUPERFLIP, TOPAS), applying either the Patterson or direct methods, ...
PLATON TUTORIAL A.L.Spek, National Single Crystal Service Facility, Utrecht, The Netherlands. Who Are We ? We, a small group of 3 to 4 people run a National Single ...
An Update on Current and New Structure Analysis Tools in PLATON Ton Spek, Bijvoet Center for Biomolecular Research, Utrecht University, The Netherlands.
An Update on Current and New Structure Analysis Tools in PLATON Ton Spek, Bijvoet Center for Biomolecular Research, Utrecht University, The Netherlands.
PLATON, New Options Ton Spek, National Single Crystal Structure Facility, Utrecht, The Netherlands. Delft, Sept. 18, 2006. Overview of this Presentation PLATON ...
Title: Programming the Science of Crystallography Author: spek Last modified by: Anthony Spek Created Date: 8/8/2005 3:08:56 PM Document presentation format
Semi Public domain' (I.e. free-of-charge for academics, but with a License Fee ... DEFINE SOLVENT ACCESSIBLE VOID. STEP # 3 EXTEND INNER VOLUME WITH POINTS WITHIN ...
Building a teaching course around crystallographic freeware Lachlan M. D. Cranswick - CCP14 Project, UK and Geochemistry - Lamont-Doherty Earth Observatory of
Title Twinning in protein crystals Zbigniew Dauter NCI, Macromolecular Crystallography Laboratory, Synchrotron Radiation Research Section @ ANL L_test expl NCI ...
... Metric Constraints X-Ray Diffraction Pattern from Single Crystal X-Ray Diffraction Bragg s law Reflection Indices Diffraction Patterns Reciprocal space ...
Single Crystal Structure Determination of Organic and Organometallic Compounds A.L. (Ton) Spek National Single Crystal Service Facility Utrecht University
Yes, in many cases given good quality low temperature reflection data and ... atom structures with no disorder and with no unknown solvent of crystallization. ...
CENTRE AT LEAST 1.2 ANGSTROM AWAY. DEFINE SOLVENT ACCESSIBLE VOID ... 1.2 ANGSTROM FROM ITS OUTER BOUNDS. Voids: Algorithm. Expand the unitcell contents to P1 ...
Structure Validation: How to distinguish GOOD and reliable single crystal structures from BAD and UGLY reports A.L.Spek Utrecht University The Netherlands
SQUEEZE Handling of Disordered Solvents in Least Squares Refinement ... (Based on the analysis of poorly fitting reflections of the type F(obs) F(calc) ...
... lattices of all twin domains superimpose exactly. ... Non-merohedral Twins ... These are non-merohedral twins, where all reflections seem to overlap because of ...
One of top 50 Science and Engineering sites (Scientific American) Featured on NetWatch in Science ... Portal and Educational Content. Portal and Educational ...
Title: Automatic Detection of Poor or Incorrect Single Crystal Structures Author: a.l.spek Last modified by: Anthony Spek Created Date: 7/29/2002 8:16:05 PM
On crystallographic computing from the perspective of a small-molecule ... it also solved all other notoriously unsolvable structures' hanging around in the lab. ...
Title: Absolute Structure Determination of Chiral Molecules: State-of-the-Art X-ray Diffraction based Tools Author: spea Last modified by: spea Created Date
Direction wavevector (X-ray) Diffraction of a Sample (gas ... NIST 1976, corundum plate X-ray structure analysis with a single crystal Intensities and ...
Lesson 12 Working with Space Groups How to convert a space group to a point group Adding the translational elements Calculating the coordinates of the symmetry ...
Solvent Accessible Voids in the Structure. Unusual Displacement Parameters ... Surface a problem that only an experienced Crystallographer might be able to Address ...
An Overview of the Status of Single Crystal X-Ray Structure Determination ... A pretty picture, but what about the numbers ... Parameter Model Refinement ...
Lesson 12 Working with Space Groups How to convert a space group to a point group Adding the translational elements Calculating the coordinates of the symmetry ...
Yes, in most cases, in particular in the hands of ... Pentamethylcyclopentadienyl Anion (Cp*-) PENTAMETHYLCYCLOPENTADIENYL CATION. ASSIGNED BOND-TYPES ...
Introduction to the Problems that are addressed by Structure Validation in ... did not access) the primary data other than the ORTEP illustration in the paper. ...
Ligands, dictionary and refinement Garib N Murshudov York Structural Biology Laboratory University of York Outline Introduction Dictionary of ligands Sources of ...
Clementi, E. & Roetti, C. (1974). At. Data Nucl. Data Tables, 14, 177-478. RDSD E. Clementi and D. L. Raimondi, J. Chem. Phys. 38, 2686-2689 (1963) ...
International Union of Crystallography ... (confirmed by X-ray crystallography ! ... Dorothy Hodgkins claim that X-ray crystallography can deliver new science is ...