Barium bromide dihydrate, BaBr 2 · 2H 2 0, M r = 333.188, monoclinic C2/c, a = 1042.9(1), è = 719.5(1), c = 837.5(1) pm, β = 113.60(1)°, V= 0.5759(1) nm 3 , Ζ = 4, D x = 3.843 Mg · m" 3 ,/l(neutron) = 123.75 pm, /i(calc.) = 0.146 mm" 1 , F\000) = 61.746 fm, Γ =297 Κ, R = 0.0494, wR = 0.0469 for 370 observed unique reflections. The present neutron diffraction study confirms the results of X-ray structure determination with respect to the heavy atoms. Additionally, previous spectroscopic findings can now be related to structural features. The energetic equivalence of the two crystallographically independent OH bonds can be explained by (i) the very similar hydrogen bond lengths [Η···ΒΓ: 243.7(6) and 244.3(7) pm] and (ii) the symmetric coordination sphere of the tetrahedrally coordinated water molecules. The occurence of almost tetrahedral * Author to whom correspondence should be addressed. Brought to you by | provisional account Unauthenticated Download Date | 6/22/15 8:05 AM 176 Th. Kellersohn et al.[Br 2 (H 2 0) 2 ] 2 ~ units enables significant intermolecular vibrational interactions of the water molecules, which explains the unusually large Davydov splittings of the water bands.
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