{2-[(5-Bromo-2-oxidobenzylidene)amino-κ2 N,O]-3-methylpentanoato-κO}(1,10-phenanthroline-κ2 N,N′)copper(II) dihydrate

In the title compound, [Cu(C13H14BrNO3)(C12H8N2)]·2H2O, the CuII atom is pentacoordinated in a square-pyramidal geometry. The crystal packing is stabilized by O—H⋯O hydrogen bonds.

In the title compound, [Cu(C 13 H 14 BrNO 3 )(C 12 H 8 N 2 )]Á2H 2 O, the Cu II atom is pentacoordinated in a square-pyramidal geometry. The crystal packing is stabilized by O-HÁ Á ÁO hydrogen bonds.

S1. Comment
Schiff base complexes play an important role in antibacterial and catalytic performance, and have attracted widespread interest by researchers (Jiang et al., 2003;Kettmann et al., 1993;Zhang, 2006). Meanwhile, Schiff base complexes containing isoleucine have been studied because they are of great significance in the biological and medical field (Royles et al., 2000;Feng et al., 2007;Li et al., 2006).

S2. Experimental
5-Bromo-2-hydroxy-benzaldehyde(0.5 mmol, 100.5 mg) was dissolved in hot ethanol(5 ml), then a mixture of D,Lisoleucine (0.5 mmol, 65.6 mg) and sodium hydroxide (1.0 mmol, 40 mg) was added. After stirring for 1 h, the copper dinitrate trihydrate(0.5 mmol, 120.8 mg) was added and refluxed for another 2 h. At last, an ethanol solution of Phen(0.5 mmol, 99.1 mg) was dropped gradually into to the reaction mixture and refluxed for further 3 h (Zhang et al., 2003;Zhang et al., 2006). The obtained green solution was filtered and held at room temperature for ten days, whereupon green crystals suitable for X-ray diffraction were obtained (yield: 45.2%, based on Cu).

S3. Refinement
All H atoms were positioned geometrically and were treated as riding atoms with C-H distances of 0.93 Å and U iso (H) = 1.2 U eq (C) and with O-H distances of 0.85 Å and U iso (H) = 1.5 U eq (O). The methyl groups were allowed to rotate but not to tip.   Packing diagram of the title compound.

{2-[(5-Bromo-2-oxidobenzylidene)amino-κ 2 N,O]-3-methylpentanoato-κO}(1,10-phenanthrolineκ 2 N,N′)copper(II)
where P = (F o 2 + 2F c 2 )/3 (Δ/σ) max = 0.001 Δρ max = 0.52 e Å −3 Δρ min = −0.26 e Å −3 Absolute structure: Flack (1983), 1785 Friedel pairs Absolute structure parameter: 0.054 (14) Special details Geometry. All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell e.s.d.'s are taken into account individually in the estimation of e.s.d.'s in distances, angles and torsion angles; correlations between e.s.d.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell e.s.d.'s is used for estimating e.s.d.'s 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 > σ(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.