Single-Crystal Neutron Structure Analysis of (NH4)21[H3Mo57V6(NO)6O183(H2O)18]·53 H2O

Electronic structure and surface properties of the mixed-valence doughnut shaped polyoxomolybdate nanocapsule Mo57V6

“…The long M-OH 2 bond distances and the relatively short hydrogen bonds suggest that non-bonding interactions should play an important role in the stability of the cluster. Therefore, although the hydrogen bonds network contributes to the stabilization of the cluster, this DFT study suggests that the main role of the H 2 O molecules is to complete the coordination sphere of the metal atoms as previously pointed out by Müller and co-workers [41].…”

“…The internal water molecules act as ligands: six bonded to the six vanadium atoms and six bonded to Mo(2) molybdenum atoms. The structure determined by neutron diffraction [41] showed a local pseudo-C 3h symmetry shown on the right hand side of Fig. 5.…”

“…The crystal structure of [H 3 Mo 57 V 6 (NO) 6 O 183 (H 2 O) 18 ] 21À was determined first by X-ray diffraction [40] and later by single-crystal neutron diffraction studies of related salts [41]. The cluster anion shows a variety of different polyhedra.…”

Supramolecular Chemistry on a Cluster Surface: Fixation/Complexation of Potassium and Ammonium Ions with Crown‐Ether‐Like Rings

“…M r = 11 060.17; hexagonal, space group P6 3 /mmc, a = 23.5733(7), c = 27.0113(11) , V = 12 999.2(8) 3 , Z = 2, 1 = 2.826 g cm À3 , m = 3.141 mm À1 , F(000) = 10 560, crystal size = 0.40 0.35 0.12 mm 3 . A total of 74 197 reflections (1.73 < q < 26.988) were collected of which 5181 reflections were unique (R(int) = 0.0267).…”

“…[5a-c] Regarding its multifunctionality, this highly charged cluster, which is an especially interesting member of the polyoxometalate family, [5d-j] should be an appropriate object for the investigation of its interactions with cations. [6] Whereas the structure of 1 a was previously determined by single-crystal diffraction studies of the ammonium salt, [2,8] we intended to use experimental and theoretical studies to gain more insight into the distributions of different cations on the cluster surface, and in particular in the external holes. Therefore we synthesized compound 2, which contains potassium along with ammonium cations.…”