Crystal structure of guanidinium nitroprusside, [CN3H6]2[Fe(CN)5NO], and barium nitroprusside trihydrate, Ba[Fe(CN)5NO] · 3H2O

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Abstract
The crystal structure of [CN3H6]2[Fe(CN)5NO] and Ba[Fe(CN)5-NO] · 3H2O has been determined at 293 K by X-ray diffraction methods. Guanidinium nitroprusside crystallizes in space group Pnma with a1 = 8.943(1), a2 = 10.240(2), a3 = 16.143(2) Å, Z = 4, Dm = 1.511(2), Dc = 1.512 g/cm3. The space group of barium nitroprusside trihydrate is Pbcm with a1 = 7.610(1), a2 = 19.389(6), a3 = 8.628(1) Å, Z = 4, Dm = 2.121(2), Dc = 2.13 g/cm3.Both structures have been solved by direct methods and refined by least-squares calculations to a final R-value of 0.036 with 1055 reflections for [CN3H6]2[Fe(CN)5NO] and R = 0.017 with 1518 reflections for Ba[Fe(CN)5NO] · 3H2O.In both structures the bonding is mainly effectuated by dominant ionic interactions between nitroprusside anions and the corresponding cations. The barium ion is eightfold coordinated by 5 nitrogen atoms of CN-groups and 3 water molecules. There are no other contacts which range within the usually observed van der Waals distances. The Fe-NO-axes are aligned almost parallel and antiparallel to the a3-axis (guanidinium nitroprusside) and a2-axis (barium nitroprusside trihydrate).

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