Neutron single crystal diffraction: Techniques and applications in molecular systems

Zeitschrift fur Kristallographie

Volumn 220, Issue 4, 2005, Pages 385-398

  Wilson, Chick C ^a,b  

^a UNIVERSITY OF GLASGOW   (United Kingdom)

^b RUTHERFORD APPLETON LABORATORY   (United Kingdom)

Author keywords

Instrumentation; Molecular systems; Neutron single crystal diffraction

Indexed keywords

HYDROGEN; ORGANOMETALLIC COMPOUND;

ACCURACY; ANTENNA; CHEMICAL STRUCTURE; ELECTRON; HYDROGEN BOND; MACROMOLECULE; NEUTRON; NEUTRON DIFFRACTION; NEUTRON SINGLE CRYSTAL DIFFRACTION; REVIEW; STRUCTURE ANALYSIS;

EID: 17144410037     PISSN: 00442968     EISSN: None     Source Type: Journal    
DOI: 10.1524/zkri.220.4.385.61618     Document Type: Review

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117. Wilson, C. C.; Shankland, N.; Florence, A. J.: Direct determination of the temperature dependence of proton transfer in the benzoic acid dimer by single crystal neutron diffraction. Chem. Phys. Letts. 253 (1996) 103-107.
118. Wilson, C. C.; Shankland, N.; Florence, A. J.: A single crystal neutron diffraction study of the temperature dependence of hydrogen atom disorder in benzole acid dimmers. J. Chem. Soc. Faraday Trans. 92 (1996) 5051-5057.
119. Wozniak, K.; Wilson, C. C.; Knight, K. S.; Jones, W.; Grech, E.: Neutron diffraction of a complex of 1,8-bis(dimethylamino)naphthalene with 1,2-dichloromaleic acid. Acta Cryst. B52 (1996) 691-696.
120. Wilson, C. C.: Locked-in methyl groups in 1,5-dimethyl-naphthalene close to the melting point. Chem. Commun. (1997) 1281-1282.
121. Wilson, C. C.: Zero point motion of the librating methyl group in p-hydroxyacetanilide. Chem. Phys. Letts. 280 (1997) 531-534.
122. Madsen, G. K. H.; Wilson, C.; Nymand, T. M.; McIntyre, G. J.; Larsen, F. K.: The structure of nitromalonamide: A combined neutron-diffraction and computational study of a very short hydrogen bond. J. Phys. Chem. A103, (1999) 8684-8690.
123. Wilson, C. C.: Temperature-dependent study of the crystal structure of paracetamol, by single crystal neutron diffraction. Z. Kristallogr. 215 (2000) 693-701.
124. Wilson, C. C.; Nowell, H.: Methyl group librations in sterically hindered dimethylnaphthalene molecules: neutron diffraction studies of 1,8-dimethylnaphthalene between 50 and 200 K. New J. Chem. 24 (2000) 1063-1066.
125. Steiner, T.; Wilson, C. C.; Majerz, I.: Neutron diffraction study of a very short O-H...N hydrogen bond: co-crystal of 2-methylpyridine and pentachlorophenol. Chem. Commun. (2000) 1231-1232.
126. Wilson, C. C.: Hydrogen atoms in acetylsalicylic acid (Aspirin): the librating methyl group and probing the potential well in the hydrogen bonded dimer. Chem. Phys. Letters 335 (2001) 57-63.
127. Eckert, J.; Barthes, M.; Klooster, W. T.; Albinati, A.; Aznar, R.; Koetzle, T. F.: No evidence for proton transfer along the N-H⋯O hydrogen bond in N-methylacetamide: Neutron single crystal structure at 250 and 276 K. J. Phys. Chem. B105 (2001) 19-24.
128. Wilson, C. C.: Migration of the proton in the strong hydrogen bond in urea-phosphoric acid. Acta Cryst. B57 (2001) 435-439.
129. Wilson, C. C.; Shankland, K.; Shankland, N.: Single-crystal neutron diffraction of urea-phosphoric acid: evidence for H-atom migration in a short hydrogen bond between 150 K and 350K. Z. Kristallogr. 216 (2001) 303-306.
130. Steiner, T.; Majerz, I.; Wilson, C. C.: First O-H-N Hydrogen Bond with a Centered Proton Obtained by Thermally Induced Proton Migration. Angew. Chem. Int. Ed. 40 (2001) 2651-2654.
131. Wilson, C. C.: Interesting proton behaviour in molecular structures. Variable temperature neutron diffraction and ab initio study of acetylsalicylic acid: characterising librational motions and comparing protons in different hydrogen bonding potentials. New J. Chem. 26 (2002) 1733-1739.
132. Wilson, C. C.: Beyond the thermal ellipsoid in molecular crystal structures. Recent Res. Devel. Chem. Phys. 3 (2002) 119-147.
133. Cowan, J. A.; Howard, J. A. K.; McIntyre, G. J.; Lo, S. M. F.; Williams, I. D.: Variable-temperature neutron diffraction studies of the short, strong N⋯O hydrogen bonds in the 1:2 co-crystal of benzene-1,2,4,5- tetracarboxylic acid and 4,4′-bipyridyl. Acta Cryst. B59 (2003) 794-801.
134. Pleier, A. K.; Herdtweck, E.; Mason, S. A.; Thiel, W R.: Intramolecular versus intermolecular hydrogen bonding of coordinated acetate to organic acids: A neutron, X-ray, and database study. Eur. J. Org. Chem. (2003) 499-506.
135. Tam, C. N.; Cowan, J. A.; Schulte, A. J.; Young, V. G.; Trouw, F. R.; Sykes, A. G.: Neutron and X-ray diffraction, inelastic neutron scattering, and solid-state C-13 NMR investigations of polymorphic-p-chlorophenylformamide: Absence of proton transfer along the intermolecular N-H⋯O hydrogen bond. J. Phys. Chem. B 107 (2003) 7601-7606.
136. Belot, J. A.; Clark, J.; Cowan, J. A.; Harbison, G. S.; Kolesnikov, A. I.; Kye, Y. Z.; Schultz, A. J.; Silvernail, C.; Zhao, X. G.: The shortest symmetrical O-H&mellip;O hydrogen bond has a low-barrier double-well potential. J. Phys. Chem. B108 (2004) 6922-6926.
137. Wilson, C. C.; Morrison, C. A.: Structural and theoretical investigations of short hydrogen bonds: Neutron diffraction and plane-wave DFT calculations of urea-phosphoric acid. Chem. Phys. Letters 362 (2002) 85-89.
138. Wilson, C. C.; Thomas, L. H.; Morrison, C. A.: Potassium hydrogen maleate: A symmetric hydrogen bond revisited by variable temperature, variable pressure neutron diffraction and plane-wave DFT method. Chem. Phys. Letters 381 (2003) 102-108.
139. Wilson, C. C.: The potential for biological structure determination with pulsed neutrons. In: Neutrons in Biology (Eds. B. P. Schoenborn, R. B. Knott), p. 35-55. Plenum, New York 1996.
140. Gibson, W. M.; Schultz, A. J.; Chen-Mayer, H. H.; Mildner, D. F. R.; Gnaupel-Herold, T.; Miller, M. E.; Prask, H. J.; Vitt, R.: Polycapillary focusing optic for small-sample neutron crystallography. J. Appl. Cryst. 35 (2002) 677-683.
141. Niimura, N.; Minezaki, Y.; Nonaka, T.; Castagna, J. C.; Cipriani, F.; Hoghoj, P.; Lehmann, M. S.; Wilkinson, C.: Neutron Laue diffractometry with an imaging plate provides an effective data collection regime for neutron protein crystallography. Nature Struct. Biol. 4 (1997) 909-914; Helliwell, J. R.: Neutron Laue diffraction does it faster. Nature Struct. Biol. 4 (1997) 874-876.
142. Niimura, N.; Minezaki, Y.; Nonaka, T.; Castagna, J. C.; Cipriani, F.; Hoghoj, P.; Lehmann, M. S.; Wilkinson, C.: Neutron Laue diffractometry with an imaging plate provides an effective data collection regime for neutron protein crystallography. Nature Struct. Biol. 4 (1997) 909-914; Helliwell, J. R.: Neutron Laue diffraction does it faster. Nature Struct. Biol. 4 (1997) 874-876.
143. 4Et)4)], a tetrahedral metal cluster complex with four face-bridging hydride ligands. Inorg. Chem. 43 (2004) 555-558.
144. Fujiwara, S.; Karasawa, Y.; Tanaka, I.; Minezaki, Y.; Yonezawa, Y.; Niimura, N.: A neutron diffractometer for biological macromolecules using neutron imaging plates. Physica B241 (1997) 207-209.
145. Bau, R.: Neutron diffraction studies on rubredoxin from Pyrococcus furiosus. J. Synch. Radiation 11 (2004) 76-79.
146. Recent developments are discussed in Tazaki, S.; Neriishi, K.; Takahashi, K.; Etoh, M.; Karasawa, Y.; Kumazawa, S.; Niimura, N.: Development of a new type of imaging plate for neutron detection. Nucl. Inst. Meth. A424 (1999) 20-25.
147. Wilson, C. C.: The data analysis of reciprocal space volumes. In: Neutron Scattering Data Analysis (Ed. M. W. Johnson) p. 145. IoP Conference Series 107 Adam Hilger, Bristol 1990.
148. Wilson, C. C.: Neutron diffraction of p-hydroxyacetanilide (Paracetamol): libration or disorder of the methyl group at 100 K. J. Mol. Struct. 405 (1997) 207-217.
149. Keen, D. A.; Wilson, C. C.: Single crystal diffraction at ISIS. User guide for the SXD instrument. Technical Report RAL-TR-96-083 1996.
150. Li, X. M.; Langan, P.; Bau, R.; Tsyba, I.; Jenney, F. E.; Adams, M. W. W.; Schoenborn, B. P.: W3Y single mutant of rubredoxin from Pyrococcus furiosus: a preliminary time-of-flight neutron study. Acta Cryst. D60 (2004) 200-202.
151. Langan, P.; Greene, G.; Schoenborn, B. P.: Protein crystallography with spallation neutrons: the user facility at Los Alamos Neutron Science Center. J. Appl. Cryst. 37 (2004) 24-31.
152. Hanson, B. L.; Langan P.; Katz, A. K.; Li, X. M.; Harp, J. M.; Glusker, J. P.; Schoenborn, B. P.; Bunick, G. J.: A preliminary time-of-flight neutron diffraction study of Streptomyces rubiginosus D-xylose isomerase. Acta Cryst. D60 (2004) 241-249.
153. Kjems, J.; Taylor, A. D.; Finney, J. L.; Lengeler, H.; Steigenberger, U.: ESS: A Next Generation Neutron Source for Europe, ESS Council, Roskilde, Denmark. Volume I: The European Spallation Source; Volume II : The scientific case. 1997.
154. Jauch, E.; Lehmann, M. S.; Sjölin, L.; Wilkinson, C.; Wilson, C. C.: ESS: Report from working group on large unit cell crystallography. ILL Internal Report, ILL97/JA19T, Institut Laue-Langevin, Grenoble, France 1997.