Advanced Crystallography: Refinement of Disordered ... - Bruker

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DMSO disordered over three positionsNovember 13, 2012Disorder Webinar34
Example 1 - Os 3 (CO) 10 (PPh 2 ~PPh 2 )• Background• Sample from UCSD Summer School• Prof. Michael Richmond et al. (U. of North Texas)• NMR indicated dynamic equilibrium between two isomers• Structure was easily ‘solved’, but could not be refined• R1 = 16%• Many NPD atoms• Three very large difference peaks (‘Star of David’)November 13, 201235
Page 3 and 4: Charles Campana, Ph.D.Senior Applic
Page 5 and 6: 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 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: Available atwww.bruker.com/service/

Advanced Crystallography: Refinement of Disordered ... - Bruker

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