Advanced Crystallography: Refinement of Disordered ... - Bruker

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Example 2 – Urea Host : Guest Complexanalysis <strong>of</strong> Q-peaksNovember 13, 201248
Example 2 – Urea Host : Guest ComplexN2C 3 0.662814 0.937759 0.024542 11.00000 0.02028AFIX 93H2CA 2 0.626060 1.006875 0.048581 11.00000 0.05118H2CB 2 0.753628 0.936746 -0.008654 11.00000 0.05692AFIX 0PART -1C1S 1 0.047758 0.093743 0.256429 10.33333 0.02221O1S 4 -0.065938 0.059457 0.208123 10.33333 0.03123O2S 4 0.147213 0.019479 0.303494 10.33333 0.03285AFIX 3H2S 2 0.117603 -0.055411 0.292184 10.33333 0.05883AFIX 0C2S 1 0.090446 0.226023 0.271096 10.33333 0.02369AFIX 23H2SA 2 0.196427 0.240424 0.240008 10.33333 0.03582H2SB 2 0.103898 0.240028 0.342366 10.33333 0.05245AFIX 0....C10S 1 0.080032 1.122110 0.284898 10.33333 0.02266AFIX 23H10A 2 0.095393 1.108073 0.356020 10.33333 0.03019H10B 2 0.185537 1.108980 0.252859 10.33333 0.07844AFIX 0C11S 1 0.034726 1.252421 0.270929 10.33333 0.02477O3S 4 -0.087391 1.287204 0.233376 10.33333 0.03143O4S 4 0.147522 1.327757 0.305089 10.33333 0.03101AFIX 3H4S 2 0.123082 1.402847 0.301909 10.33333 0.66676PART 0November 13, 201249
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/

Advanced Crystallography: Refinement of Disordered ... - Bruker

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