Advanced Crystallography: Refinement of Disordered ... - Bruker

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Example 2 – Urea Host : Guest Complex• Anisotropic refinement of dicarboxylic acid• Final refinement• R1 = 3.83%• Temperature factors on hydrogen atoms refinedNovember 13, 201250
Example 3 - Fe 3 (CO) 12 CrystallographicProblem• Space group is P2 1 /n with Z = 2• Each molecule must lie on a crystallographic center of symmetry• Successful refinement is difficult because it requires two halfweightedmolecules superimposed on the center of symmetry
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 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: Available atwww.bruker.com/service/

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