Triaquachlorido(18-crown-6)barium chloride

In the title compound, [BaCl(C12H24O6)(H2O)3]Cl, the BaII atom, the coordinating and free Cl− anions, one coordinating water molecule and two O atoms of an 18-crown-6 molecule lie on a mirror plane. The environment of the ten-coordinate Ba2+ ion is defined by one Cl atom, three water molecules and six O atoms from the macrocyclic ether. The macrocycle adopts a conformation with an approximate D 3d symmetry. In the crystal, O—H⋯Cl hydrogen bonds link the complex cations and Cl− anions into a two-dimensional network parallel to (010). An intramolecular O—H⋯Cl hydrogen bond is also present.

In the title compound, [BaCl(C 12 H 24 O 6 )(H 2 O) 3 ]Cl, the Ba II atom, the coordinating and free Cl À anions, one coordinating water molecule and two O atoms of an 18-crown-6 molecule lie on a mirror plane. The environment of the ten-coordinate Ba 2+ ion is defined by one Cl atom, three water molecules and six O atoms from the macrocyclic ether. The macrocycle adopts a conformation with an approximate D 3d symmetry. In the crystal, O-HÁ Á ÁCl hydrogen bonds link the complex cations and Cl À anions into a two-dimensional network parallel to (010). An intramolecular O-HÁ Á ÁCl hydrogen bond is also present.

Experimental
Crystal data [BaCl(C 12 Table 1 Hydrogen-bond geometry (Å , ).  (Fu et al., 2007(Fu et al., , 2008(Fu et al., , 2009Fu & Xiong 2008). With the purpose of obtaining phase transition crystals, various complexes have been studied and a series of new materials with organic and inorganic molecules have been elaborated (Fu et al., 2011a,b;Fu, Zhang, Cai, Ge et al., 2011). In this study, we describe the crystal structure of the title compound.
The title compound was composed of one macrocyclic 18-crown-6 ether, one Ba II cation, three water molecules, one coordinated Clanion and one uncoordinated Clanion ( Fig. 1). Six non-H atoms (Ba1, O1W, O1, O4, Cl1 and Cl2) and two H atoms (H1WA, H1WB) are located on a mirror plane. The ten-coordinated Ba II environment is defined by one terminal Cl atom, three water molecules and six O atoms from the macrocyclic ether. The macrocycle adopts a conformation with an approximate D 3d symmetry, with all O-C-C-O torsion angles being gauche and alternating in sign and all C-O-C-C torsion angles being trans. The structure is stabilized by intermolecular O-H···Cl hydrogen bonds (Table 1). These hydrogen bonds link the ionic units into a two-dimensional network parallel to (0 1 0) (Fig. 2).
The dielectric constant of the title compound as a function of temperature indicates that the permittivity is basically temperature-independent, suggesting that this compound should not be a real ferroelectrics or there may be no distinct phase transition occurred within the measured temperature range. Similarly, the dielectric constant as a function of temperature also goes smoothly below 400 K, and there is no dielectric anomaly observed (dielectric constant ranging from 5.5 to 7.1).

Refinement
H atoms attached to C atoms were positioned geometrically and treated as riding, with C-H = 0.97 Å and with U iso (H) = 1.2U eq (C). H atoms of the water molecules were located from a difference Fourier map and refined as riding, with O-H = 0.82 Å and with U iso (H) = 1.5U eq (O).    where P = (F o 2 + 2F c 2 )/3 (Δ/σ) max < 0.001 Δρ max = 0.49 e Å −3 Δρ min = −0.80 e Å −3 Special details Geometry. All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. Refinement. Refinement of F 2 against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F 2 , conventional R-factors R are based on F, with F set to zero for negative F 2 . The threshold expression of F 2 > 2sigma(F 2 ) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F 2 are statistically about twice as large as those based on F, and R-factors based on ALL data will be even larger.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å 2 )
x y z U iso */U eq