Using APEX2 to Analyze Twinned Crystals - Bruker AXS Support

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Data integration – SAINT refinement options Unit cell as component 1 • The first constrains the unit cell parameters a,b,c, alpha, beta, and gamma in the target component to those refined for the first component All as component 1 • The second constraint is for use in extreme cases where there are too few strong reflections from a component to perform orientation refinement • On read-in of the .p4p file, the inter-component rotation between the target component and component 1 is determined. • In subsequent refinements, all parameters of the target component are constrained to those of component 1. then rotated by the fixed inter-component rotation to give the new orientation of the target component. 05.05.2011 40
TWINABS for absorption correction and scaling • Multiscan method • Many sets of equivalent reflections analyzed and scaled. • Used for each domain. • Applied similar to SADABS. • Input reduced data from SAINT. • Calculate absorption model • Apply model to complete data set • Write corrected data set to .hkl files • Output for structure solution and refinement • HKLF 4 file for XPREP and structure solution • HKLF 5 file for structure refinement 05.05.2011 41
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: Data integration - SAINT refinement
Page 43 and 44: TWINABS: data processing PART 1 - R
Page 45 and 46: TWINABS: reject outliers 1808 total
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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