In the title compound, [Cu(C6H5N2O2S)(2)(H2O)(2)] (.) 2H(2)O, the Cu atom lies on an inversion centre in a distorted square coordination geometry that consists of two O atoms of two (pyrimidin-2-ylsulfanyl) acetate ligands [Cu-O = 1.953 (2) angstrom] and two O atoms of two water molecules [Cu-O = 1.942 (3) angstrom]

Hao, HQ

Zhang, H

张弘

Acta Crystallographica Section E Structure Reports Online

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metal-organic papersm30 Hao and Zhang  [Cu(C6H5N2O2S)2(H2O)2]2H2O doi:10.1107/S160053680504002X Acta Cryst. (2006). E62, m30–m31Acta Crystallographica Section EStructure ReportsOnlineISSN 1600-5368Diaquabis[(pyrimidin-2-ylsulfanyl)acetato]copper(II)dihydrateHong-Qing Haoa and HuiZhangb*aDepartment of Chemistry, Xiamen University,Xiamen 361005, People’s Republic of China,and bState Key Laboratory for Physical Chemistryof Solid Surfaces, Department of Chemistry,Xiamen University, Xiamen 361005, People’sRepublic of ChinaCorrespondence e-mail:huizhang@jingxian.xmu.edu.cnKey indicatorsSingle-crystal X-ray studyT = 273 KMean (C–C) = 0.007 ÅR factor = 0.054wR factor = 0.125Data-to-parameter ratio = 14.4For details of how these key indicators wereautomatically derived from the article, seehttp://journals.iucr.org/e.# 2006 International Union of CrystallographyPrinted in Great Britain – all rights reservedIn the title compound, [Cu(C6H5N2O2S)2(H2O)2]2H2O, theCu atom lies on an inversion centre in a distorted squarecoordination geometry that consists of two O atoms of two(pyrimidin-2-ylsulfanyl)acetate ligands [Cu—O = 1.953 (2) Å]and two O atoms of two water molecules [Cu—O =1.942 (3) Å].CommentFollowing our studies of complexes of 2-pyrimidylthioaceticacid (Ng et al., 1993; Ma et al., 2004; Hao et al., 2005), we reportthe structure of the centrosymmetric title compound, (I). Thefour-coordinate Cu atom is in a square coordination geometrythat is made up of two O atoms of two carboxylate groups andtwo O atoms of two water molecules (Fig. 1). Hydrogen bondsconnect the molecules and the solvent water molecules into athree-dimensional network structure.ExperimentalCupric nitrate (120.8 mg, 0.5 mmol) was dissolved in water (10 ml).Aqueous ammonium hydroxide (6 M) was added until the solutionturned blue. 2-Pyrimidylthioacetic acid (170.2 mg, 1 mmol) wassuspended in a small volume of water–ethanol (1:1 v/v); aqueousammonium hydroxide (6 M) was added until the compound dissolvedcompletely. The two solutions were then mixed. After three weeks,dark-blue crystals were obtained in 65% yield. Analysis found: C30.41, H 3.83, N 11.82%; calculated for C12H18CuN4O8S2: C 30.20, H3.91, N 11.78%. IR (cm1): 3423 (OH for H2O), 1605, 1384 (as and sfor COO), 1551, 1309, 1280.Received 28 November 2005Accepted 1 December 2005Online 7 December 2005Figure 1ORTEPII (Johnson, 1976) plot of (I). Displacement ellipsoids are drawnat the 30% probability level. [Symmetry code: (i) 1  x, 1  y, 1  z.]Crystal data[Cu(C6H5N2O2S)2(H2O)2]2H2OMr = 473.96Monoclinic, P21=ca = 17.160 (5) Åb = 5.1577 (16) Åc = 10.568 (3) Å = 99.942 (5)V = 921.3 (5) Å3Z = 2Dx = 1.709 Mg m3Mo K radiationCell parameters from 3246reflections = 3.6–26.9 = 1.46 mm1T = 273 (2) KPlate, blue0.27  0.16  0.07 mmData collectionBruker APEX 2000 area-detectordiffractometer’ and ! scansAbsorption correction: multi-scan(SADABS; Sheldrick, 1996)Tmin = 0.694, Tmax = 0.9059709 measured reflections2009 independent reflections1874 reflections with I > 2(I)Rint = 0.056max = 27.0h = 21! 21k = 6! 6l = 13! 13RefinementRefinement on F 2R[F 2 > 2(F 2)] = 0.054wR(F 2) = 0.125S = 1.162009 reflections140 parametersH atoms treated by a mixture ofindependent and constrainedrefinementw = 1/[2(Fo2) + (0.0443P)2+ 1.6524P]where P = (Fo2 + 2Fc2)/3(/)max = 0.001max = 0.54 e Å3min = 0.66 e Å3Table 1Selected geometric parameters (Å, ).Cu1—O1W 1.942 (3)Cu1—O2 1.953 (2)O2—C6 1.252 (4)O1—C6 1.202 (4)O1W—Cu1—O2 89.34 (12)O1Wi—Cu1—O2 90.66 (12)O1—C6—O2 124.4 (3)Symmetry code: (i) xþ 1;yþ 1;zþ 1.Table 2Hydrogen-bond geometry (Å, ).D—H  A D—H H  A D  A D—H  AO2W—H2WA  O1 0.85 (1) 1.86 (2) 2.695 (4) 169 (5)The water H atoms were located in difference Fourier maps andwere refined with distance restraints of O—H = 0.85 (1) Å andH  H = 1.39 (1) Å [Uiso(H) = 0.85 Å2]. The aromatic and aliphatic Hatoms were placed at calculated positions (C—H = 0.93 and 0.97 Å)and refined using the riding-model approximation, with Uiso(H) =1.2Ueq(C).Data collection: SMART (Bruker, 2001); cell refinement: SAINT(Bruker, 2001); data reduction: SAINT; program(s) used to solvestructure: SHELXS97 (Sheldrick, 1997); program(s) used to refinestructure: SHELXL97 (Sheldrick, 1997); molecular graphics:ORTEPII (Johnson, 1976); software used to prepare material forpublication: SHELXL97.The authors thank the National Science Foundation ofChina (20171037 and 20373056) and the Fujian ProvinceScience Foundation of China (2002F016 and C0020001).ReferencesBruker (2001). SAINT and SMART. Bruker AXS Inc., Madison, Wisconsin,USA.Hao, H.-Q., Zhang, H., Chen, J.-G. & Ng, S. W. (2005). Acta Cryst. E61, m1960–m1962.Johnson, C. K. (1976). ORTEPII. Report ORNL-5138. Oak Ridge NationalLaboratory, Tennessee, USA.Ma, C.-L., Han, Y.-F. & Zhang, R.-F. (2004). J. Organomet. Chem. 689, 1675–1683.Ng, S. W., Das, V. G. K., Yip, W.-H. & Mak, T. C. W. (1993). J. Crystallogr.Spectrosc. Res. 23, 441–444.Sheldrick, G. M. (1996). SADABS. University of Göttingen, Germany.Sheldrick, G. M. (1997). SHELXS97 and SHELXL97. University ofGöttingen, Germany.metal-organic papersActa Cryst. (2006). E62, m30–m31 Hao and Zhang  [Cu(C6H5N2O2S)2(H2O)2]2H2O m31

Diaquabis [(pyrimidin-2-ylsulfanyl)acetato]copper(II) dihydrate

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Diaquabis [(pyrimidin-2-ylsulfanyl)acetato]copper(II) dihydrate

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