Crystal structure of [(3-carboxyl-1-(4-carboxylphenylmethylene)-2- oxidopyrinium-κ2O1,O2)chloride(pyrazino[2,3-f]-[1,10]phenanthroline- κ2N1,N2)copper], [Cu(C14H10NO5)Cl(C14H8N4)], C28H18ClCuN5O5

Abstract

Source of materialIn at ypical synthesis, 3-carboxyl-1-(4-carboxylphenylmethylene)-2-oxidopyrinium (0.029g ,0 .13 mmol), CuCl 2 ×2H 2 O (0.021 g, 0.13 mmol), and pyrazino[2,3-f]-[1,10]phenanthroline (0.034, 0.13 mmol) were dissolved in the mixure of DMF (6 ml) and water (2 ml) under stirring. This mixture was sealed into a 15 ml autoclave and heated in the oven up to 358 Kfor 4days. After cooling to room temperature, the blue block-shaped crystals were collectedasasinglephase. Experimental detailsThecarbonH-atoms and carboxyl H-atom were placed in calculatedpositions (C-H (rings of L 1 andL 2 )=0.93Å,C-H (methylene)=0.97Å,O-H (carboxyl) =0.82Å)and were included in therefinementinthe riding-model approximation, with U iso (H) = 1.2U eq (C) and U iso (H) =1.2U eq (O). DiscussionDuring the past decades, MOF materials have attracted huge attentiondue to theapplicationsincluding gasabsorptionand catalysis [1,2]. At present,MOFswhich arecovalentlybuilt up from metal ion/metal oxide cluster and organic/organometallic linker can be rationally designed in someextent by manipulating the organic linker or the metal node. Nevertheless, it is still agreat challenget op redict the exact structures and composition of polymeric compounds assembled by coordination bonds and/or p-p interactions [3]. The 1,10-phenanthroline and its derivatives as ac andidate forn on-covalenti nteractionsh avea lready been employedt oc onstruct coordinationp olymers [4][5][6][7] ,10]phenanthroline) has been synthesized and structurally determined. The asymmetric unit of title structure consists of one Cu(II) cation, one L 1 anion, one L 2 ligand and one chlorido ligand (Fig.). The Cu cation is pyramidly coordinated by one hydroxyl oxygen and one carboxyl oxygen of L 1 ,t wo nitrogens of L 2 ,a nd one chlorido ligand positioned on the apex of the pyramid. The Cu-O distances range from 1.925(2) Åto1.965(2) Å, and the Cu-N distances from 2.010(2) Åto2.028(2) Å, and aCu-Cl distance of 2.504(1) Å. There are two interactions of H-bonds and p-p interactions in the title structure, responsible to build up the supermolecular net. The H-bonds between carboxyls of the adjacent L 1 resultinthe formation of chain paralleling with (001) direction. The p-p interacions of phenyl ring of L 1 and phen ring of L 2 give rise to the supermolecular net.