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The orientations of ligands in coordination compounds often play an important role in interactions with substrates. In addition, it sometimes influences the coordination geometry. It is not always easy to predict the orientation; however, we conducted a conformational analysis to understand the observed conformation.1 In the case of the [Zn(dmso)6](BPh4)2 complex (dmso: dimethylsulfoxide), the crystallographically obtained structure was different from the predicted most stable structure, but it was understood that this structure would be appropriately deformed to reduce the volume. In this study, with the aim of expanding the hexakis-dmso system1–3 to the pentakis-dmso system, [FeCl(dmso)5](BPh4)2 [chloridopentakis(dimethylsulfoxide-κO)iron(III) bis(tetraphenylborate)] was prepared, and its crystal structure was determined by the single-crystal X-ray method. Single crystals of [FeCl(dmso)5](BPh4)2 were prepared as follows: a dmso solution (12 mL) of iron(III) chloride hexahydrate (0.85 g, 3.1 mmol) was stirred at room temperature for 15 min, to which was added a dmso solution (8 mL) of sodium tetraphenylborate (2.07 g, 6.0 mmol). After stirring for 10 min, to this was added 2-PrOH (15 mL) to give yellow precipitation [yield: 2.41 g (72%)]. The compound was recrystallized from dmso/2-PrOH, which produced red singlecrystals that were used for an X-ray diffraction study. Crystal data are included in Table 1. The structure was solved by direct methods and expanded using Fourier techniques. The nonhydrogen atoms were refined anisotropically, and hydrogen atoms were refined using the riding model. The final cycle of a full-matrix least-squares refinement on F2 was allowed to satisfactory converge with R1 = 0.1149 [I > 2σ(I)]. The crystal structure consists of [FeCl(dmso)5] complex cations, tetraphenylborate anions in a 1:2 molar ratio (Figs. 1 and 2). For each [FeCl(dmso)5] complex cation, a pair of centrosymmetrically related cation are superimposed with an occupancy factor of 0.5. In the complex cation (Fig. 3), one chloride anion and five dmso molecules coordinate to the central iron(III) ion to form an octahedral coordination geometry with a ClO5 donor set. The Fe–O distances fall in a short range of 1.986(8) – 2.043(8)Å (Table 2), indicating that the FeClO5 coordination geometry can be approximated as C4v symmetry. In some related hexakis-dmso complexes,1–3 the central MO6S6 units [M = Co(II), Ni(II), and Zn(II)] can be approximated as S6 symmetry. In the case of the [FeCl(dmso)5] complex cation in this study, the structure of the FeClO5S5 unit appears to be 2018 © The Japan Society for Analytical Chemistry

Crystal Structure of a Mononuclear Iron(III) Complex, Chloridopentakis(dimethylsulfoxide-κ<i>O</i>)iron(III) Bis(tetraphenylborate)