Acta Crystallographica Section A

Foundations of Crystallography

Volume 57, Part 4 (July 2001)

Acta Cryst. (2001). A57, 429-434 [doi:10.1107/S010876730100349X]

Rapid neutron-diffraction data collection for hydrogen-bonding studies: application of the Laue diffractometer (LADI) to the case study zinc (tris)thiourea sulfate

J. M. Cole, G. J. McIntyre, M. S. Lehmann, D. A. A. Myles, C. Wilkinson and J. A. K. Howard

Abstract: The successful application of the newly developed image-plate neutron Laue diffractometer (LADI) at the Institut Laue-Langevin (ILL), Grenoble, France, for rapid hydrogen-bonding characterization is reported. The case study concerns the promising non-linear optical material zinc (tris)thiourea sulfate (ZTS), which contains 30 atoms in the asymmetric unit and crystallizes in the orthorhombic space group, Pca2₁, a = 11.0616 (9), b = 7.7264 (6), c = 15.558 (1) Å [T = 100.0 (1) K]. The results from a 12 h data collection from ZTS on LADI are compared with those obtained over 135 h using the monochromatic four-circle diffractometer D9 at the same reactor source with a crystal 13 times larger in volume. Both studies reveal the extensive hydrogen bonding and other close non-bonded contacts within the material. As expected, the results from D9 are more precise than those obtained from LADI; however, the bond geometry determined from the two experiments is the same within the larger estimated standard deviations. Furthermore, the conclusions drawn from the two studies separately regarding the nature of all supramolecular features are identical. This illustrates that LADI is eminently suitable for rapid characterization of hydrogen-bonded structures by neutron diffraction, with the gain in speed compared with traditional instrumentation being several orders of magnitude.

Online 21 June 2001


	Structure factor file (SHELXL table format) (28.6 kbytes) Supplementary material

	Structure factor file (SHELXL table format) (90.4 kbytes) Supplementary material

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