Advanced Crystallography: Refinement of Disordered ... - Bruker

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Review and Conclusions• Use of text editors or graphical editors to insert additionalinstructions into SHELXL / XL input instruction (*.ins) files.• Introduction to the concepts of constraints and restraints in crystalstructure refinement.• Introduction to the internal atom connectivity concept and PART nand PART –n instructions.• Introduction to the use of free variables in constraints andrestraints.• Examples on commonly used instructions for applying a variety ofconstraints and restraints to the refinement of disorderedstructures.November 13, 201260
Questions and AnswersAny questions?Please type any questionsyou may have for our speakersin the Q&A panel andclick Send.How did we do?When you exit the webinar, please fillout our evaluation survey to let usknow. We appreciate your feedback.Thank you!November 13, 2012 Disorder Webinar61
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Charles Campana, Ph.D.Senior Applic
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IntroductionModern X-ray crystallog
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 62 and 63: Available atwww.bruker.com/service/
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Advanced Crystallography: Refinement of Disordered ... - Bruker

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