Using APEX2 to Analyze Twinned Crystals - Bruker AXS Support

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TWINABS: parameter input Enter mean(I/sigma) threshold (must be positive) [1.5]: Highest resolution for parameter refinement [0.1]: Factor g for initial weighting scheme w = 1/(sigma^2(I)+(g)^2), where sigma(I) is estimated by SAINT and is mean intensity [0.04]: The following restraint esd should be increased for strong absorbers. Restraint esd for equal consecutive scale factors [0.005]: Suitable spherical harmonic orders are 4,1 for weak absorption and 8,5 for strong. Highest even order for spherical harmonics (0,2,4,6 or 8) [6]: Highest odd order for spherical harmonics (0,1,3,5 or 7) [3]: Number of refinement cycles [40]: • Defaults have been carefully chosen • Mean I/σ • Scale factor g • Restraint esd • Even/odd order for spherical harmonics • Refinement cycles 05.05.2011 44
TWINABS: reject outliers 1808 total and 1545 unique reflections assuming Friedel's law. High resolution limit [0.1]: |I-|/su ratio for rejection [4.0]: g-value for use in: su^2 = sigma^2 + (g)^2 (sigma(I) from SAINT). This is only used for rejections, not for final sigma(I) values [0.04000]: 1808 total and 1545 unique reflections left after |I-|/su test • Examine rejections 05.05.2011 45
Page 1 and 2: Using APEX2 to Analyze Twinned Crys
Page 3 and 4: What are twins? • Twins are regul
Page 5 and 6: Types of twins - Partial merohedral
Page 7 and 8: Types of twins - Merohedral Twin
Page 9 and 10: Partial-Merohedral Twin - Twin oper
Page 11 and 12: “Anthra” - A Partial Merohedral
Page 13 and 14: “Anthra” - Indexing • Indexin
Page 15 and 16: “Anthra” - Visual Indexing •
Page 21 and 22: “Anthra” - Unit cell overlay
Page 23 and 24: CELL_NOW for indexing • This is a
Page 25 and 26: Input for Cell_Now • Prepare refl
Page 27 and 28: Cell_Now: Candidate Cells ---------
Page 29 and 30: Cell_Now: Search for Second Domain
Page 31 and 32: Input for APEX2 • Prepare reflect
Page 33 and 34: Data integration - SAINT • SAINT
Page 35 and 36: Data integration - SAINT integratio
Page 37 and 38: Data integration - SAINT integratio
Page 39 and 40: Data integration - SAINT refinement
Page 41 and 42: TWINABS for absorption correction a
Page 43: TWINABS: data processing PART 1 - R
Page 47 and 48: TWINABS: prepare .hkl files Generat
Page 49 and 50: Final Results Refinement against HK
Page 51: © Copyright © 2011 Bruker Bruker

Using APEX2 to Analyze Twinned Crystals - Bruker AXS Support

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