Advanced Crystallography: Refinement of Disordered ... - Bruker

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Audience PollPlease use your mouse to answer thequestion on your screen:What is your experience level? I have not done any crystalstructures I have done only routine structures I have done problem structures I’m a crystallographerNovember 13, 20124
IntroductionModern X-ray crystallographic systems with automatic features have made itpossible for synthetic chemists with limited crystallographic training to obtainpublication-quality crystal structures quickly and easily for routine structures.While the automated structure routines perform well on straight-forwardmolecular compounds, these routines are not capable of automaticallymodeling various disorder problems.In these cases, the user must utilize some of the advanced SHELXL/XLinstructions involving the use of free variables, constraints and restraints tosuccessfully refine and publish his / her results.All of these techniques involve editing the SHELXL/XL output (*.res) file, witheither a text editor or a specialized graphical editor, to produce a new, modifiedSHELXL/XL input (*.ins) file.November 13, 2012 Disorder Webinar5
Page 3: Charles Campana, Ph.D.Senior Applic
Page 8 and 9: SHELXTL vs. SHELX*http://shelx.uni-
Page 10 and 11: Objectives of this presentation•
Page 12 and 13: Constraints and Restraints in SHELX
Page 14 and 15: Types of constraints in SHELXL• C
Page 16 and 17: Rigid group constraintsIn SHELXL, r
Page 18 and 19: Free variablesFree variables are an
Page 20 and 21: Graphical Editors for SHELXL/XL fil
Page 22 and 23: DFIX or SADI?The DFIX restraint is
Page 24 and 25: Restraints on ADP'sNovember 13, 201
Page 26 and 27: Use of PART 1, PART 2 and SAMEISORD
Page 28 and 29: The image part with relationship ID
Page 30 and 31: Disorder between Cl and CNovember 1
Page 32 and 33: November 13, 2012Disorder Webinar32
Page 34 and 35: DMSO disordered over three position
Page 36 and 37: Example 1 - Os 3 (CO) 10 (PPh 2 ~PP
Page 42 and 43: Example 1 - Os 3 (CO) 10 (PPh 2 RPP
Page 44 and 45: Example 2 - Urea Host : Guest Compl
Page 52 and 53: Example 3 - Fe 3 (CO) 12 Refinement
Page 54 and 55:
Example 3 - Fe 3 (CO) 12 - shelXle
Page 56 and 57:
Example 3 - Fe 3 (CO) 12 Bond Lengt
Page 58 and 59:
Example 3 - Fe 3 (CO) 12Comparison
Page 60 and 61:
Review and Conclusions• Use of te
Page 62 and 63:
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Advanced Crystallography: Refinement of Disordered ... - Bruker

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