Key indicatorsSingle-crystal X-ray study T = 123 K Mean '(C±C) = 0.003 A Ê R factor = 0.041 wR factor = 0.101 Data-to-parameter ratio = 12.5For details of how these key indicators were automatically derived from the article, see http://journals.iucr.org/e.# 2002 International Union of Crystallography Printed in Great Britain ± all rights reservedThe structure of sodium p-nitrophenolate tetrahydrate, Na + ÁC 6 H 4 NO 3 À Á4H 2 O, is presented. The nature of the hydrogen and coordination bonds in this structure is discussed and compared with that of sodium p-nitrophenolate dihydrate.
CommentThe in¯uence of solvents on crystallization in the formation of new structures of organic compounds is well known and this effect can pose serious problems when crystallizing materials for non-linear optical (NLO) applications. Minemoto et al. (1994) have reported problems associated with the selection of solvents for growing crystals of sodium p-nitrophenolate dihydrate (NPNaÁ2H 2 O), a recent NLO material. This orthorhombic dihydrate system (Minemoto et al., 1992) was formed when crystallized from methanol solution, whereas the water solvent gave transparent crystals in solution, but these lost their transparency on exposure to air. We have carried out further investigations on the growth of NPNa with water as solvent. During the course of this study, we found two types of crystals, viz. monoclinic tetrahydrate and monoclinic monohydrate, which are easily distinguishable by their colour, the former being yellow and the latter being red±brown. Some mention of the tetrahydrate form has already been made in a previous report (Brahadeeswaran et al., 1998). The present study reports the structure of this tetrahydrate form, (I), in more detail.In the tetrahydrate form, we have observed extensive hydrogen bonding. Both O1A and O1B of the nitrophenoxy ions in the asymmetric unit shown in Fig. 1 are hydrogen bonded to four O atoms of the solvate water molecules. The O atoms of the NO 2 group also form hydrogen bonds with water molecules (Table 1). The availability of relatively more water molecules, as well as Na + ions in special positions in this form (see Fig. 2), alters the hydrogen-bonding patterns, compared to the well studied dihydrate form, in which the water molecule is hydrogen bonded only to atom O1 of the nitro-