Crystal Engineering: From Molecules and Crystals to Materials

Hydrogen‐Bonded Polyrotaxane‐like Structure Containing Cyclic (H2O)4 in [Zn(OAc)2(μ‐bpe)]⋅2 H2O: X‐ray and Neutron Diffraction Studies

“…The stoichiometry of these compounds was confirmed by 1 H NMR spectroscopy and elemental analysis. Furthermore, thermogravimetry was used to confirm the number of water molecules in 1, and IR spectra were employed to characterize the bonding mode of the acetate anion.…”

“…Some of the weaker interactions are: O(2)···H(4) (2.43(2) ) and O(2)···H(6) (2.45(1) ), and O(4)···H (7) (2.47 (1) ). The only other potential hydrogen-bond acceptors are O (1) …”

“…[1] In spite of a few cases wherein the molecules are assembled in a predetermined fashion, prediction of the crystal structure is largely considered to be serendipitous.…”

A Rational Route to Coordination Polymers with Condensed Networks and Cooperative Magnetic Properties

“…To reach these goal strategies for a more rational preparation of their structures must be developed and structureproperty relationships must be investigated in detail. [3,4,[26][27][28][29][30][31][32][33][34][35] In this context coordination compounds are of special importance because on the basis of simple considerations concerning the nature of the metal cations and the coordination 1 ordination with less chalcophilic metal cations like e.g. Mn II , Fe II , Co II , or Ni II .…”

Enthalpies of Sublimation of M(η5-C5H5)2Cl2 (M = Ti, Zr, Hf, V, Nb, W) Complexes

“…They can therefore be useful in the development of methods for predicting crystal structures or enthalpies of sublimation of organometallic compounds based on atom-atom potential calculations. [10] The ability to predict crystal structures has of course a major impact in areas of great current chemical research activity, such as crystal engineering, [11] while the enthalpy of sublimation and vapour pressures of organometallic compounds are important in, for example, the design of chemical vapour deposition (CVD) processes. [12] Only the enthalpies of sublimation of Ti(η 5 -C 5 H 5 ) 2 Cl 2 , Zr(η 5 -C 5 H 5 ) 2 Cl 2 , and Hf(η 5 -C 5 H 5 ) 2 Cl 2 have been measured up to now, [8,9,13,14] and some discrepancies exist in cases where more than one independent result has been reported.…”