Many disordered crystalline materials show chemical short range order and relaxation of neighboring atoms. Local structural information can be obtained by analyzing the atomic pair distribution function (PDF). The viability of reverse Monte Carlo (RMC) simulations to extract quantitative information about chemical ordering as well as displacements is investigated. The method has been applied to...

In the title compound, [Pd(CH(3))Cl(C(25)H(22)NPS)]·0.5C(2)H(2)Cl(2), the Pd(II) atom is coordinated by the N,P-bidentate ligand, a methyl group and a chloride ion, generating a distorted square-planar PdCClNS coordination geometry, with the N and Cl atoms trans. The thio-phene ring is equally disordered over two orientations and the dichloro-methane solvent mol-ecule is disordered about an inv...

In the title solvated salt, [Ag(C18H15P)4](CF3CO2)·C2H5OH, the Ag(I) atom is coordinated by four P atoms from triphenyl-phosphane ligands in a distorted tetra-hedral geometry. The anion and solvent are engaged in weak O-H⋯O hydrogen bonds. Of the four triphenyl-phosphane ligands, two each have an equally disordered phenyl ring while the Ag(I) atom is disordered over two positions in a 0.9595 (1...

The Pb(IV) atom of the plumbate dianion in the title compound, (C(7)H(11)N)(2)[Pb(Br(3.75)Cl(0.25))(C(6)H(5))(2)], lies on a centre of inversion in a tetra-gonally compressed octa-hedral geometry. One of the attached Br atoms is disordered with respect to a Cl atom in a 7:1 ratio. The disordered halogen atom is an N-H⋯(Br/Cl) hydrogen-bond acceptor for the cation.

Double-well optical lattices are considered, each cite of which is formed by a doublewell potential. The lattice is assumed to be in an insulating state and order and disorder are defined with respect to the displacement of atoms inside the double-well potential. It is shown that in such lattices, in addition to purely ordered and disordered states, there can exist an intermediate mixed state, ...

The structure of the δ1p phase in the iron-zinc system has been refined by single-crystal synchrotron X-ray diffraction combined with scanning transmission electron microscopy. The large hexagonal unit cell of the δ1p phase with the space group of P63/mmc comprises more or less regular (normal) Zn12 icosahedra, disordered Zn12 icosahedra, Zn16 icosioctahedra and dangling Zn atoms that do not co...

In the title compound, C(10)H(7)ClN(2)O, the O and both C atoms of the chloroethoxy group are disordered over two positions, the occupancy factor of the major disorder component refining to 0.54 (2).

The title compound, C(60)H(76)Cl(4)O(12), has a macrocyclic structure and both the upper and lower rim have disordered atoms. There are no hydrogen bonds or π-π stacking inter-actions in the crystal.

The title mol-ecule, C9H8ClN3O3, lies on a mirror plane. Intra-molecular N-H⋯O and N-H⋯Cl hydrogen bonds occur. One of the nitro O atoms is disordered (site occupancy ratio = 0.40:0.10).

In the title tetra-nuclear tin(IV) complex, [Sn(4)(CH(3))(8)(C(20)H(22)N(2)O(4))Cl(2)O(2)], there are three completely different tin-atom coordinations. One metal atom (site symmetry 2) adopts a distorted penta-gonal-bipyramidal SnC(2)N(2)O(3) coordination arising from the N,N',O,O'-tetra-dentate deprotonated Schiff base, two methyl groups in the axial sites and a μ(3)-O atom that also bonds to...