DFT-GGA method of Perdew-Burke-Ernzerhof (PBE) is used with aug-cc-PVTZ, 6-311++G**, and Def2-TZVP large basis sets to study the hydrogen bond interactions between oxygen lone pair as a donor electron with hydrogen atom connected to the aniline’s nitrogen as an electron acceptor (H2O···HNH-Ph), and nitrogen lone pair with hydrogen of water molecule (Ph-H2N···HOH...

It is shown that the M2(DPhIP)4 molecules (M = Cr, Mo; HDPhIP = 2,6-di(phenylimino)piperidine) can each capture two CuI atoms to form molecules with linear Cu...M[symbol: see text] M...Cu chains. In these chains the CuI atoms have only weak interactions with the M atoms (Cr...Cu = 2.628 A; Mo...Cu = 2.615 A) even though their introduction causes marked decreases in the M[symbol: see text]M dist...

The structure of [Cu(tpen)](ClO4)2 (tpen = N,N,N',N'-tetrakis(2-pyridylmethyl)-1,2-ethanediamine) has been identified by X-ray crystallography. The copper(II) ion is surrounded by two amine N atoms and three pyridine N atoms of the ligand, making a distorted trigonal-bipyramid. Among the six potential N donor atoms (two amine N and four pyridine N atoms), only one pyridine N atom remains uncoor...

The asymmetric unit of the title complex, [Pd(C(19)H(20)N(2)O(2))]·0.5C(2)H(5)OH, contains two mol-ecules of a Pd(II) complex of a Schiff base ligand with an N(2)O(2) donor set and one ethanol mol-ecule. The Pd(II) centers are in distorted square-planar geometries with the N(2)O(2) donor atoms of the tetra-dentate Schiff base dianions. The ethanol mol-ecule takes part in an O-H⋯O hydrogen bond....

The title compound, [Co(C6H12O4)2]·H2O, was prepared by mild heating of an aqueous solution. The Co(II) ion has a slightly distorted octahedral coordination environment which is defined by two N atoms occupying the apical position, while the equatorial plane is furnished by two hy-droxy O atoms and two carboxyl-ate O atoms. The four hy-droxy O atoms from two distinct N,N-bis-(2-hy-droxy-eth-yl)...

The accuracy of DFT-optimised geometries of the symmetrical pincer palladacycles PdNCN and PdSCS, [ClPd{2,6-(Me2NCH2)2C6H3}] and [ClPd{2,6-(MeSCH2)2C6H3}] respectively, has been evaluated by investigating the performance of eight commonly used density functionals with four combinations of basis set, in reproducing their X-ray crystal structures. It was found that whilst the ωB97XD functional pe...

The asymmetric unit of the title complex, [Pd(C15H13FNO)2], contains one half of the mol-ecule with the Pd(II) cation lying on an inversion centre and is coordinated by the bidentate Schiff base anion. The geometry around the cationic Pd(II) centre is distorted square planar, chelated by the imine N- and phenolate O-donor atoms of the two Schiff base ligands. The N- and O-donor atoms of the two...

In the title compound, [Cd(C(8)H(7)O(3))(2)(C(12)H(8)N(2))(2)]·5H(2)O, the Cd(II) ion is six-coordinated by two carboxylate O atoms of monodentate 2-(4-hy-droxy-phen-yl)acetate ligands and by four N atoms from two chelating 1,10-phenantroline ligands in a distorted trigonal-prismatic geometry. O-H⋯O hydrogen bonds between water mol-ecules and the complex mol-ecules result in the formation of a ...

The asymmetric unit of the title complex, [Ni(C14H11FNO)2], contains one-half of the mol-ecule with the Ni(II) cation lying on an inversion centre coordinated by a bidentate Schiff base anion. The cationic Ni(II) center is in a distorted square-planar coordination environment chelated by the imine N and phenolate O donor atoms of the two Schiff base ligands. The N and O donor atoms of the two l...

In the polymeric title complex, [Zn(C(10)H(8)O(4)S(2))(C(10)H(8)N(2))(H(2)O)(2)](n), the Zn(2+) ion lies on a twofold rotation axis and exhibits an octa-hedral environment, in which it is coordinated by two trans O atoms from two symmetry-related 2,2'-[1,4-phenyl-enebis(sulfanedi-yl)]diacetate anions, two N atoms from one 2,2'-bipyridine ligand, and two cis O atoms from water mol-ecules. The di...