Single crystals neutron diffraction

XSC X-ray single crystal diffraction (ADPs), XPD X-ray powder diffraction (ADPs), NSC neutron single crystal diffraction (ADPs), NPD neutron powder diffraction (ADPs), Cp heat capacity data, TC thermal conductivity data, INS inelastic neutron scattering, NIS nuclear inelastic scattering, MOE MoBbauer spectroscopy, MA microwave absorption spectroscopy, EXAFS extended X-ray absorption fine structure spectroscopy, RA Raman spectroscopy, FTE fits to thermal expansion data, ElRes fit to electrical resistivity data, RUS resonant ultrasound spectroscopy... 

In the whole range of oxygen content, Pr samples are insulators with a strong hybridization of the 4f bands with the 2p oxygen and the 3d copper bands. Boothroyd et al. (1997) have shown - based on neutron single-crystal diffraction - that the magnetic moments (/,t = 0.56 ttH forx = 7 and 1.15/,tB forx = 6) are canted. 

Many scientifically and teclmologically important substances caimot be prepared as single-crystals large enough to be studied by single crystal diffraction of x-rays and, especially, neutrons. If a sample composed of... 

Nitromethane, CH -NOf. The equilibrium structure of singlet nitromethane has been studied at several levels of theory [3,60,64-71]. Two conformations are possible for nitromethane, staggered (Is) and eclipsed (le), but the eclipsed form has been characterized as a transition structure at MP2/6-31G with an imaginary frequency of 30 cm 1 [3]. Rotation around the H3C-NO2 bond occurs essentially without barrier the estimated value is only 0.01 kcal/mol. This is in accordance with a microwave study, which reports a C-N rotation barrier of only 6 cal/mol [72,73]. The C-N bond length of nitromethane has been estimated with X-ray single crystal diffraction [74], neutron diffraction [46,75], microwave spectroscopy [72,73], MP2/6-31G [3], and B3LYP/6-31+G [71] at respectively 1.449, 1.486, 1.489, 1.485, and 1.491 A, showing that the theoretical estimates compare very well with those determined by experimental methods. The experimentally reported vibrational frequencies of nitromethane... 

Single-crystal diffraction methods (whether based on X-ray or neutron sources) are those that carry the most complete information on the intimate nature of the crystals and therefore provide the most valuable tools for identification, characterization and comparison of polymorphs and pseudo-polymorphs. It is difficult to deny that one of the reasons for the outpouring of new results in the field of crystal engineering is the quantum leap represented by the commercial availability of single-crystal diffractometers equipped with area detectors. These devices have not only reduced the time of data collection by an order of magnitude with... 

Historically, all the early neutron sources were of the conventional reactor type, and a large monochromating crystal was commonly employed (for single-crystal diffraction experiments) to select neutrons with a small wavelength spread in order to produce a monochromatic neutron beam. The rest... 

Kuhs, W.F., Bauer, F.C., Hausmann, R., Ahsbahs, H., Dorwarth, R., and Holzer, K., 1996. Single crystal diffraction with X-rays and neutrons. High quality at high pressure High Press. Res., 14 341-352. 

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