![Page 1: Fasproblemet Tungmetallderivat (MIR, SIR) Anomalous dispersion Patterson kartor](https://reader030.vdocuments.net/reader030/viewer/2022032516/56649c785503460f9492ddf7/html5/thumbnails/1.jpg)
Fasproblemet
• Tungmetallderivat (MIR, SIR)
• Anomalous dispersion
• Patterson kartor
![Page 2: Fasproblemet Tungmetallderivat (MIR, SIR) Anomalous dispersion Patterson kartor](https://reader030.vdocuments.net/reader030/viewer/2022032516/56649c785503460f9492ddf7/html5/thumbnails/2.jpg)
Vektorrepresentation av strukturfaktorer
![Page 3: Fasproblemet Tungmetallderivat (MIR, SIR) Anomalous dispersion Patterson kartor](https://reader030.vdocuments.net/reader030/viewer/2022032516/56649c785503460f9492ddf7/html5/thumbnails/3.jpg)
![Page 4: Fasproblemet Tungmetallderivat (MIR, SIR) Anomalous dispersion Patterson kartor](https://reader030.vdocuments.net/reader030/viewer/2022032516/56649c785503460f9492ddf7/html5/thumbnails/4.jpg)
Vektorrepresentation av strukturfaktorer
![Page 5: Fasproblemet Tungmetallderivat (MIR, SIR) Anomalous dispersion Patterson kartor](https://reader030.vdocuments.net/reader030/viewer/2022032516/56649c785503460f9492ddf7/html5/thumbnails/5.jpg)
SIR
![Page 6: Fasproblemet Tungmetallderivat (MIR, SIR) Anomalous dispersion Patterson kartor](https://reader030.vdocuments.net/reader030/viewer/2022032516/56649c785503460f9492ddf7/html5/thumbnails/6.jpg)
Multiple isomorphous replacement
![Page 7: Fasproblemet Tungmetallderivat (MIR, SIR) Anomalous dispersion Patterson kartor](https://reader030.vdocuments.net/reader030/viewer/2022032516/56649c785503460f9492ddf7/html5/thumbnails/7.jpg)
MIR
![Page 8: Fasproblemet Tungmetallderivat (MIR, SIR) Anomalous dispersion Patterson kartor](https://reader030.vdocuments.net/reader030/viewer/2022032516/56649c785503460f9492ddf7/html5/thumbnails/8.jpg)
Friedels Lag (hkl = -h –k –l)
![Page 9: Fasproblemet Tungmetallderivat (MIR, SIR) Anomalous dispersion Patterson kartor](https://reader030.vdocuments.net/reader030/viewer/2022032516/56649c785503460f9492ddf7/html5/thumbnails/9.jpg)
Anomalous dispersion
![Page 10: Fasproblemet Tungmetallderivat (MIR, SIR) Anomalous dispersion Patterson kartor](https://reader030.vdocuments.net/reader030/viewer/2022032516/56649c785503460f9492ddf7/html5/thumbnails/10.jpg)
Anomalous dispersion
![Page 11: Fasproblemet Tungmetallderivat (MIR, SIR) Anomalous dispersion Patterson kartor](https://reader030.vdocuments.net/reader030/viewer/2022032516/56649c785503460f9492ddf7/html5/thumbnails/11.jpg)
Patterson map
• Karta över vektorer mellan par av atomer• För varje topp finns det två atomer, visar
atomer relativt till varandra ej relativt till enhetscellen
• Varje atom bildar ett par (och vektor) med varje annan atom, dvs i en enhetscell med N atomer finns det N2 vektorer.N self vectors och n(n-1) andra vektorer
• Intensitetet på toppen proportionell mot produkten av det ingående atomparet
![Page 12: Fasproblemet Tungmetallderivat (MIR, SIR) Anomalous dispersion Patterson kartor](https://reader030.vdocuments.net/reader030/viewer/2022032516/56649c785503460f9492ddf7/html5/thumbnails/12.jpg)
Patterson in plane group p2
(0,0) ab
SYMMETRY OPERATORSFOR PLANE GROUP P21) x,y2) -x,-y
![Page 13: Fasproblemet Tungmetallderivat (MIR, SIR) Anomalous dispersion Patterson kartor](https://reader030.vdocuments.net/reader030/viewer/2022032516/56649c785503460f9492ddf7/html5/thumbnails/13.jpg)
Patterson in plane group p2
(0,0) ab
(0.1,0.2)
SYMMETRY OPERATORSFOR PLANE GROUP P21) x,y2) -x,-y
![Page 14: Fasproblemet Tungmetallderivat (MIR, SIR) Anomalous dispersion Patterson kartor](https://reader030.vdocuments.net/reader030/viewer/2022032516/56649c785503460f9492ddf7/html5/thumbnails/14.jpg)
Patterson in plane group p2
(0,0) ab
(0.1,0.2)
(-0.1,-0.2)
SYMMETRY OPERATORSFOR PLANE GROUP P21) x,y2) -x,-y
![Page 15: Fasproblemet Tungmetallderivat (MIR, SIR) Anomalous dispersion Patterson kartor](https://reader030.vdocuments.net/reader030/viewer/2022032516/56649c785503460f9492ddf7/html5/thumbnails/15.jpg)
Patterson in plane group p2
(0,0) ab
(0.1,0.2)
(-0.1,-0.2)
SYMMETRY OPERATORSFOR PLANE GROUP P21) x,y2) -x,-y
![Page 16: Fasproblemet Tungmetallderivat (MIR, SIR) Anomalous dispersion Patterson kartor](https://reader030.vdocuments.net/reader030/viewer/2022032516/56649c785503460f9492ddf7/html5/thumbnails/16.jpg)
Patterson in plane group p2
(0,0) ab
a(0,0)b
(0.1,0.2)
(-0.1,-0.2)
SYMMETRY OPERATORSFOR PLANE GROUP P21) x,y2) -x,-y
PATTERSON MAP2D CRYSTAL
![Page 17: Fasproblemet Tungmetallderivat (MIR, SIR) Anomalous dispersion Patterson kartor](https://reader030.vdocuments.net/reader030/viewer/2022032516/56649c785503460f9492ddf7/html5/thumbnails/17.jpg)
Patterson in plane group p2
(0,0) ab
a(0,0)b
(0.1,0.2)
(-0.1,-0.2)
SYMMETRY OPERATORSFOR PLANE GROUP P21) x,y2) -x,-y
PATTERSON MAP2D CRYSTAL
![Page 18: Fasproblemet Tungmetallderivat (MIR, SIR) Anomalous dispersion Patterson kartor](https://reader030.vdocuments.net/reader030/viewer/2022032516/56649c785503460f9492ddf7/html5/thumbnails/18.jpg)
Patterson in plane group p2
(0,0) ab
a(0,0)b
(0.1,0.2)
(-0.1,-0.2)
SYMMETRY OPERATORSFOR PLANE GROUP P21) x,y2) -x,-y
PATTERSON MAP2D CRYSTAL
What is the coordinate for thePatterson peak? Just take thedifference between coordinates ofthe two happy faces.(x,y)-(-x,-y) or (0.1,0.2)-(-0.1,-0.2)so u=0.2, v=0.4
![Page 19: Fasproblemet Tungmetallderivat (MIR, SIR) Anomalous dispersion Patterson kartor](https://reader030.vdocuments.net/reader030/viewer/2022032516/56649c785503460f9492ddf7/html5/thumbnails/19.jpg)
Patterson in plane group p2
(0,0) ab
a(0,0)b
(0.1,0.2)
(-0.1,-0.2)
SYMMETRY OPERATORSFOR PLANE GROUP P21) x,y2) -x,-y
PATTERSON MAP2D CRYSTAL
What is the coordinate for thePatterson peak? Just take thedifference between coordinates ofthe two happy faces.(x,y)-(-x,-y) or (0.1,0.2)-(-0.1,-0.2)so u=0.2, v=0.4
(0.2, 0.4)
![Page 20: Fasproblemet Tungmetallderivat (MIR, SIR) Anomalous dispersion Patterson kartor](https://reader030.vdocuments.net/reader030/viewer/2022032516/56649c785503460f9492ddf7/html5/thumbnails/20.jpg)
Patterson in plane group p2
a(0,0)b
PATTERSON MAP
(0.2, 0.4)
If you collected data on this crystaland calculated a Patterson mapit would look like this.
![Page 21: Fasproblemet Tungmetallderivat (MIR, SIR) Anomalous dispersion Patterson kartor](https://reader030.vdocuments.net/reader030/viewer/2022032516/56649c785503460f9492ddf7/html5/thumbnails/21.jpg)
Now I’m stuck in Patterson space. How do I get back to x,y, coordinates?
a(0,0)b
PATTERSON MAP
(0.2, 0.4)
Use our friends, the space group operators.The peaks positions correspond to vectorsbetween smiley faces.
SYMMETRY OPERATORSFOR PLANE GROUP P21) x,y2) -x,-y
x y-(-x –y)2x 2y
symop #1symop #2
![Page 22: Fasproblemet Tungmetallderivat (MIR, SIR) Anomalous dispersion Patterson kartor](https://reader030.vdocuments.net/reader030/viewer/2022032516/56649c785503460f9492ddf7/html5/thumbnails/22.jpg)
Now I’m stuck in Patterson space. How do I get back to x,y, coordinates?
a(0,0)b
PATTERSON MAP
(0.2, 0.4)
Use our friends, the space group operators.The peaks positions correspond to vectorsbetween smiley faces.
SYMMETRY OPERATORSFOR PLANE GROUP P21) x,y2) -x,-y
x y-(-x –y)2x 2y
symop #1symop #2
set u=2x v=2y plug in Patterson valuesfor u and v to get x and y.
![Page 23: Fasproblemet Tungmetallderivat (MIR, SIR) Anomalous dispersion Patterson kartor](https://reader030.vdocuments.net/reader030/viewer/2022032516/56649c785503460f9492ddf7/html5/thumbnails/23.jpg)
Now I’m stuck in Patterson space. How do I get back to x,y, coordinates?
a(0,0)b
PATTERSON MAP
(0.2, 0.4)
SYMMETRY OPERATORSFOR PLANE GROUP P21) x,y2) -x,-y
x y-(-x –y)2x 2y
symop #1symop #2
set u=2x v=2y plug in Patterson valuesfor u and v to get x and y.
u=2x0.2=2x0.1=x
v=2y0.4=2y0.2=y
![Page 24: Fasproblemet Tungmetallderivat (MIR, SIR) Anomalous dispersion Patterson kartor](https://reader030.vdocuments.net/reader030/viewer/2022032516/56649c785503460f9492ddf7/html5/thumbnails/24.jpg)
Hurray!!!!
SYMMETRY OPERATORSFOR PLANE GROUP P21) x,y2) -x,-y
x y-(-x –y)2x 2y
symop #1symop #2
set u=2x v=2y plug in Patterson valuesfor u and v to get x and y.
u=2x0.2=2x0.1=x
v=2y0.4=2y0.2=y
HURRAY! we got back the coordinatesof our smiley faces!!!!
(0,0) ab
(0.1,0.2)
![Page 25: Fasproblemet Tungmetallderivat (MIR, SIR) Anomalous dispersion Patterson kartor](https://reader030.vdocuments.net/reader030/viewer/2022032516/56649c785503460f9492ddf7/html5/thumbnails/25.jpg)
![Page 26: Fasproblemet Tungmetallderivat (MIR, SIR) Anomalous dispersion Patterson kartor](https://reader030.vdocuments.net/reader030/viewer/2022032516/56649c785503460f9492ddf7/html5/thumbnails/26.jpg)
Vektorrepresentation av strukturfaktorer
![Page 27: Fasproblemet Tungmetallderivat (MIR, SIR) Anomalous dispersion Patterson kartor](https://reader030.vdocuments.net/reader030/viewer/2022032516/56649c785503460f9492ddf7/html5/thumbnails/27.jpg)
Vektorrepresentation av strukturfaktorer
![Page 28: Fasproblemet Tungmetallderivat (MIR, SIR) Anomalous dispersion Patterson kartor](https://reader030.vdocuments.net/reader030/viewer/2022032516/56649c785503460f9492ddf7/html5/thumbnails/28.jpg)
Vektorrepresentation av strukturfaktorer
![Page 29: Fasproblemet Tungmetallderivat (MIR, SIR) Anomalous dispersion Patterson kartor](https://reader030.vdocuments.net/reader030/viewer/2022032516/56649c785503460f9492ddf7/html5/thumbnails/29.jpg)
Vektorrepresentation av strukturfaktorer
![Page 30: Fasproblemet Tungmetallderivat (MIR, SIR) Anomalous dispersion Patterson kartor](https://reader030.vdocuments.net/reader030/viewer/2022032516/56649c785503460f9492ddf7/html5/thumbnails/30.jpg)
Patterson map
![Page 31: Fasproblemet Tungmetallderivat (MIR, SIR) Anomalous dispersion Patterson kartor](https://reader030.vdocuments.net/reader030/viewer/2022032516/56649c785503460f9492ddf7/html5/thumbnails/31.jpg)
![Page 32: Fasproblemet Tungmetallderivat (MIR, SIR) Anomalous dispersion Patterson kartor](https://reader030.vdocuments.net/reader030/viewer/2022032516/56649c785503460f9492ddf7/html5/thumbnails/32.jpg)
![Page 33: Fasproblemet Tungmetallderivat (MIR, SIR) Anomalous dispersion Patterson kartor](https://reader030.vdocuments.net/reader030/viewer/2022032516/56649c785503460f9492ddf7/html5/thumbnails/33.jpg)
![Page 34: Fasproblemet Tungmetallderivat (MIR, SIR) Anomalous dispersion Patterson kartor](https://reader030.vdocuments.net/reader030/viewer/2022032516/56649c785503460f9492ddf7/html5/thumbnails/34.jpg)
![Page 35: Fasproblemet Tungmetallderivat (MIR, SIR) Anomalous dispersion Patterson kartor](https://reader030.vdocuments.net/reader030/viewer/2022032516/56649c785503460f9492ddf7/html5/thumbnails/35.jpg)