Acta Crystallographica Section C

Crystal Structure Communications

Volume 69, Part 9 (September 2013)

inorganic compounds

Acta Cryst. (2013). C69, 990-994    [ doi:10.1107/S0108270113020027 ]

On the (non-)existence of Tutton salts with formula types [M(H2O)6](ClO4)2(H2O)2 and Na2M(SO4)2(H2O)6 (M is a first-row transition metal)

M. Weil

Abstract: Two structures of the Tutton salt family, originally reported with composition [Cu(H2O)6](ClO4)2(H2O)2 and Na2Cu(SO4)2(H2O)6, have been redetermined based on the original intensity data. With respect to the original [Cu(H2O)6](ClO4)2(H2O)2 model, the perchlorate anion and the noncoordinating water mol­ecule are replaced by a sulfate anion and an ammonium cation. With respect to the original Na2Cu(SO4)2(H2O)6 model, the sodium site is replaced by a mixed-occupancy potassium/ammonium site. The resulting revised formulae are (NH4)2Cu(SO4)2(H2O)6 [di­ammonium hexa­aqua­copper(II) di­sulfate] and [(NH4)1.176K0.824]Cu(SO4)2(H2O)6, respectively. In both cases, the redetermination led to chemically more sensible structure models, accompanied by lower reliability factors. Three other reported structures with formula types [M(H2O)6](ClO4)2(H2O)2 or Na2M(SO4)2(H2O)6 (M is a first row transition metal) have also been re-examined. From crystal-chemical considerations, their existence is likewise questioned. It is shown that the deposition of structure factors is beneficial for detailed re-examinations of problematic structure models.

Formula: (NH4)2Cu(SO4)2(H2O)6 and [(NH4)1.176K0.824]Cu(SO4)2(H2O)6

Keywords: crystal structure; Tutton salts; crystal structure redetermination; chemical formula revision; structure factor deposition.

hkldisplay filedownload file

Structure factor file (CIF format) (61.5 kbytes)
[ doi:10.1107/S0108270113020027/fn3144CI6335_redeterminedsup2.hkl ]
Contains datablock CI6335_redetermined

hkldisplay filedownload file

Structure factor file (CIF format) (65.3 kbytes)
[ doi:10.1107/S0108270113020027/fn3144FI2054_redeterminedsup3.hkl ]
Contains datablock FI2054_redetermined


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