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SCD Beamline

What is Single Crystal Diffraction good for?

The aim of X-ray Single Crystal Diffraction (SCD) is the determination of the atomic coordinates in the unit cell of a single crystal. The ANKA-SCD beamline allows structure determination of large crystallized molecules with lattice parameters from about 2 nm to about 20 nm. The largest class of these are biological macromolecules, in particular proteins. Sample sizes typically are between (0.1 mm)3 and (0.5 mm)3. As the energy of the radiation incident onto the sample is tunable over a wide energy range by means of a monochromator, application of the MAD (Multiple Anomalous Dispersion) method for phase determina­tion is feasible. The high incoming photon flux and low beam divergence - as compared to x-ray tubes - allows data acquisition from weakly diffracting crystals or with higher resolution.

Team SCD
name titel function e-mail
Gernot Buth Dr. Beamline Scientist - SCD gernot buthDua7∂kit edu


Aufbau SCD Beamline

 

Available Methods, Obtainable Parameters

  • Single Crystal Diffraction (SCD):
    Yields electron density maps and atomic coordinates within the asymmetric unit of the unit cell of a single crystal.
  • Single / Multiple Anomalous Dispersion (SAD/MAD):
    These are special SCD techniques to determine the scattering phases from the anomalous signals of certain elements, e.g. of heavy atoms in vicinity of absorption edges, and thereby solve the phase problem.
  • Wide Angle X-Ray Scattering (WAXS):
    Allows to derive pair correlation functions. This technique, particularly suited for the investigation of structural properties of polymers, provides information about order within the crystalline regions of a sample and about the fraction of crystalline material.
Energy range
4 keV - 20 keV → Ti to Mo K-edge, I to U L-edge [1]
Energy resolution [ΔE/E]
Si (111): 3.5 10-4 @ 9 keV
Source
1.5 T Bending magnet (EC = 6 keV)
Optics
Flat Rh coated Si mirror with bending mechanism, double crystal monochromator with bender on the 2nd crystal
Beam size at sample
approx. 2 mm (hor) x 1 mm (ver), depending on focusing conditions
Flux at sample position
Si(111): 3x10+10 ph/s/0.1%bw in 1 mm² @ 9 keV
Experimental setup / sample stage
2 diffractometers with ω, fixed χ, φ - circles
Experimental setup / sample environment
N2 cryo cooler (80 K - 400 K, 0.1 K accuracy, Oxford Cryosystems)
Experimental setup / detectors
Ø 340 mm Image Plate (STOE IPDS 2)
62 mm x 62 mm CCD ( < 2 seconds total read time), (60 µm)² resolution, Bruker AXS SMART APEX)
Energy resolving SDD for fluorescence scans, 140 eV resolution @ 5.9 keV (Ketek AXAS)
Software / Data treatment / Evaluation
X-AREA, X-RED, X-SHAPE, SMART, SAINT, SADABS, XPREP, SHELXTL, CHOOCH
 


[1] Intensity drops considerably at both ends of the spectrum, below about 6 keV due to air and window absorption and above about 17 keV due to limitations of the DCM crystal bending radius and the bending magnet spectrum.
Publications
Title Author Source Date List

A.M. Ako, Y. Lan, O. Hampe, E. Cremades, E. Ruiz, C.E. Anson, A.K. Powell

Chem. Commun. 50, 5847-5850

2014

PDF

B. Krause, B. Miljevic, T. Aschenbrenner, E. Piskorska-Hommel, C. Tessarek, M. Barchuk, G. Buth, R. Donfeu Tchana, S. Figge, J. Gutowski, D. Hänschke, J. Kalden, T. Laurus, S. Lazarev, R. Magalhaes-Paniago, K. Sebald, A. Wolska, D. Hommel, J. Falta, V. Holý, T. Baumbach 

J. Alloys Comp. 585, 572-579 

2014 PDF

F. P. A. Fabbiani, G. Buth, D. C. Levendis, A. J. Cruz-Cabeza 

Chem. Commun. DOI: 10.1039/c3cc48466a 

2014 PDF

A. Cecilia, V. Jary, M. Nikl, E. Mihokova, D. Hänschke, E. Hamann, P.-A. Douissard, A. Rack, T. Martin, B. Krause, T. Baumbach, M. Fiederle 

Radiat. Meas. DOI: 10.1016/j.radmeas.2013.12.005 

2014 PDF

H. Bracht, S. Eon, R. Frieling, A. Plech, D. Issenmann, D. Wolf, J. Lundsgaard Hansen, A. Nylandsted Larsen, J.W. Ager III, E. E. Haller 

New J. Physics 16, 015021 

2014 PDF
T. Slobodskyy, P. Schroth, A. Minkevich, D. Grigoriev, E. Fohtung, M. Riotte, T. Baumbach, M. Powalla, U. Lemmer, A. Slobodskyy Journal of Physics D: Applied Physics 46, 475104
 
2013 PDF

F. Scholz, K. Forghani, M. Klein, O. Klein, U. Kaiser, B. Neuschl, I. Tischer, M. Feneberg, K. Thonke, S. Lazarev, S. Bauer, T. Baumbach 

Japanese Journal of Applied Physics 52, 08JJ07-1-4 

2013 PDF

C. Schenk, F. Henke, A. Schnepf 

Angew. Chem. Int. Ed. 52, 1834-1838 

2013 PDF

S. Saouane, G. Buth, F. P. A. Fabbiani 

Acta Crystallographica Section C 69, 1238-1242 

2013 PDF

D. Prodius, F. Macaev, Y. Lan, G. Novitchi, S. Pogrebnoi, E. Stingaci, V. Mereacre, C. E. Anson, A. K. Powell 

Chem. Commun. 49, 9215-9217 

2013 PDF

S. Permien, H. Hain, M. Scheuermann, S. Mangold, V. Mereacre, A. K. Powell, S. Indris, U. Schürmann, L. Kienle, V. Duppel, S. Harma, W. Bensch 

RSC Adv. 3, 23001-23014 

2013 PDF

D. Naglav, B. Tobey, A. Schnepf 

Eur. J. Inorg. Chem. 2013, 4146-4149 

2013 PDF

J. Majzlan, H. Schlicht, M. Wierzbicka-Wieczorek, G. Giester, H. Pöllmann, B. Brömme, S. Doyle, G. Buth, C. Bender Koch 

Miner. Petrol. 107, 221-233 

2013 PDF

S. Lazarev, S. Bauer, K. Forghani, M. Barchuk, F. Scholz, T. Baumbach

Journal of Crystal Growth 370, 51-56

2013 PDF

S. Lazarev, S. Bauer, T. Meisch, M. Bauer, I. Tischer, M. Barchuk, K. Thonke, V. Holy, F. Scholz, T. Baumbach 

J. Appl. Cryst. 46, 1425-1433 

2013 PDF

S. Lazarev, M. Barchuk, S. Bauer, K. Forghani, V. Holý, F. Scholz, T. Baumbach 

J. Appl. Cryst. 46, 120-127 

2013 PDF

D. Issenmann, N. Wehmeier, S. Eon, H. Bracht, G. Buth, S. Ibrahimkutty, A. Plech 

Thin Solid Films 541, 28-31 

2013 PDF

S. Geier, C. Bonten 

Polymer Eng. Sci. 54, 247-254 

2013 PDF

G. Buth, E. Huttel, S. Mangold, R. Steininger, D. Batchelor, S. Doyle, R. Simon 

J. Phys.: Conf. Ser. 425, 042004 

2013 PDF

A. Baniodeh, C. E. Anson, A. K. Powell 

Chem. Sci. 4, 4354-4361 

2013 PDF

A. M. Ako, B. Burger, Y. Lan, V. Mereacre, R. Clerac, G. Buth, S. Gomez-Coca, E. Ruiz, C. E. Anson, A. K. Powell 

Inorg. Chem. 52, 5764-5774 

2013 PDF

G. Abbas, Y. Lan, V. Mereacre, G. Buth, M. T. Sougrati, F. Grandjean, G. J. Long, C. E. Anson, A. K. Powell 

Inorg. Chem. 52, 11767-11777 

2013 PDF

M. J. Spallek, S. Stockinger, R. Goddard, O. Trapp 

Advanced Synthesis & Catalysis 354 (2012) 1466-1480 

2012 PDF

K. Matheis, A. Eichhoefer, F. Weigend, O. T. Ehrler, O. Hampe, M. M. Kappes 

Journal of Physical Chemistry C 116 (2012) 13800-13809 

2012 PDF

P. Kurinskiy, A. Moeslang, V. Chakin, T. Slobodskyy, A. A. Minkevich, T. Baumbach, Ch. Dorn, A. A. Goraieb 

Fusion Engineering and Design 87 (2012) 872-875 

2012 PDF

A. Jesorka, A. R. Holzwarth, A. Eichhöfer, C. M. Reddy, Y. Kinoshita, H. Tamiaki, M. Katterle, J.-V. Naubron, T. S. Balaban 

Photochemical & Photobiological Sciences 11 (2012) 1069-1080 

2012 PDF

D. Issenmann, S. Schleef, S. Ibrahimkutty, G. Buth, T. Baumbach, A. Plech, M. Beyer, J. Demsar 

Acta Physica Polonica A 121 (2012) 319-323 

2012 PDF

M. Ding, B. Wang, Z. Wang, J. Zhang, O. Fuhr, D. Fenske, S. Gao 

Chemistry - A European Journal 18 (2012) 915-924 

2012 PDF

A. M. Ako, Sahabul Alam M., M. Rahman, J. P. Hill, N. M. Sanchez-Ballester, K. Ariga, G. Buth, C. E. Anson, A. K. Powell 

Chemistry - A European Journal 18 (2012) 16419-16425 

2012 PDF

S. Sproules, T. Weyhermüller, R. Goddard, K. Wieghardt 

Inorganic Chemistry 50 (2011) 12623-12631 

2011

C. Schenk, A. Kracke, K. Fink, A. Kubas, W. Klopper, M. Neumaier, H. Schnöckel, A. Schnepf 

Journal of the American Chemical Society 133 (2011) 2518-2524 

2011

V. Mereacre, Y. Lan, R. Clérac, A. M. Ako, W. Wernsdorfer, G. Buth, C. E. Anson, A. K. Powell 

Inorganic Chemistry 50 (2011) 12001-12009 

2011

F. P. A. Fabbiani, J.-B. Arlin, G. Buth, B. Dittrich, A. J. Florence, R. Herbst-Irmer, H. Sowa 

Acta Crystallographica Section C - Crystal Structure Communications 67 (2011) o120-o124 

2011

A. Eichhöfer, G. Buth, F. Dolci, K. Fink, R. A. Mole, P. T. Wood

Dalton Transactions 40 (2011) 7022-7032 

2011

A. Cecilia, E. Hamann, C. Haas, D. Greiffenberg, A. N. Danilewsky, D. Haenscke, A. Fauler, A. Zwerger, G. Buth, P. Vagovic, T. Baumbach, M. Fiederle 

Journal of Instrumentation 6 (2011) DOI: 10.1088/1748-0221/6/10/P10016 

2011

M. Barchuk, V. Holy, B. Miljevic, B. Krause, T. Baumbach 

Applied Physics Letters 98 (2011) 021912-1-3 

2011

M. Riotte, E. Fohtung, D. Grigoriev, A. A. Minkevich, T. Slobodskyy, M. Schmidbauer, T. H. Metzger, D. Z. Hu, D. M. Schaadt, T. Baumbach 

Applied Physics Letters 96 (2010) 083102-1-3 

2010

A. Rack, T. Weitkamp, M. Riotte, D. Grigoriev, T. Rack, L. Helfen, T. Baumbach, R. Dietsch, T. Holz, M. Krämer, F. Siewert, M. Meduna, P. Cloetens, E. Ziegler 

Journal of Synchrotron Radiation 17 (2010) 496-510 

2010

V. Mereacre, Y. Lan, R. Clerac, A. M. Ako, I. J. Hewitt, W. Wernsdorfer, G. Buth, C. E. Anson, A. K. Powell 

Inorganic Chemistry 49 (2010) 5293-5302 

2010

M. Li, A. M. Ako, Y. Lan, W. Wernsdorfer, G. Buth, C. E. Anson, A. K. Powell, Z. Wang, S. Gao 

Dalton Transactions 39 (2010) 3375-3377 

2010

M. Li, Y. Lan, A. M. Ako, W. Wernsdorfer, C. E. Anson, G. Buth, A. K. Powell, Z. Wang, S. Gao 

Inorganic Chemistry 49 (2010) 11587-11594 

2010

F. P. A. Fabbiani, D. C. Levendis, G. Buth, W. F. Kuhs, N. Shankland, H. Sowa 

CrystEngComm 12 (2010) 2354-2360 

2010

F. P. A. Fabbiani, G. Buth, B. Dittrich, H. Sowa 

CrystEngComm 12 (2010) 2541-2550 

2010

A. Eichhöfer, J.-J. Jiang, H. Sommer, F. Weigend, O. Fuhr, D. Fenske, C.-Y. Su, G. Buth 

European Journal of Inorganic Chemistry 2010 (2010) 410-418 

2010