A new magnetic metal organic framework material has been synthesized, Mn3(C8O4H4)3(C5H11ON)2, 1. Magnetic susceptibility measurements from 2 to 400 K reveal anti-ferromagnetic ordering at approximately 4 K and a total magnetic moment of 6.0 micro(B). The magnetic phase transition is confirmed by heat capacity data (2-300 K). The crystal structure is studied by conventional single-crystal X-ray diffraction data at 300, 275, 250, 225, 200, 175, 150, 125, and 100 K, and synchrotron data at 20 K. There is a phase transition between 100 and 20 K due to ordering of the diethylformamide molecules. The X-ray charge density is determined based on multipole modeling of a second 20 K single-crystal synchrotron radiation data set. The electron distributions around the two unique Mn centers are different, and both have substantial anisotropy. Orbital population analysis reveals large electron donation (1.7 e) to each Mn atom and the maximum possible number of unpaired electrons is 3.2 for both Mn sites. Thus, there is a considerable orbital component to the magnetic moment. Bader topological analysis shows an absence of Mn-Mn bonding, and the magnetic ordering is via super-exchange through the oxygen bridges. Formal electron counting suggests Mn2+ sites, but this is not supported by the Bader atomic charges, Mn1 = +0.11 e, Mn2 = +0.17 e. The topological measures show the dominant metal-ligand interactions to be electrostatic, and a simple exponential correlation is derived between Mn-O bond lengths and the values of nabla2rho at the bond critical points.

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The crystal structure of the title compound, [Nd(C4H9NO)4(H2O)4][Fe(CN)6]·3H2O, contains two isolated mononuclear ions connected through hydrogen bonding between a water mol­ecule bonded to neodymium(III) and a cyano group bonded to iron(III). The coordination of the six cyano groups around iron(III) is close to ideal octahedral, while the eight ligands around neodymium(III) comprise a slightly distorted square antiprism. Three solvent water mol­ecules are included in the asymmetric unit and hydrogen bonding is abundant, creating an extended network. Three of the four di­methyl­acet­amide (DMA) mol­ecules bonded to Nd have various degrees of common structural disorder.

Key indicatorsSingle-crystal X-ray study T = 100 K Mean (C-C) = 0.003 Å Disorder in main residue R factor = 0.028 wR factor = 0.070 Data-to-parameter ratio = 35.1 For details of how these key indicators were automatically derived from the article, see

single crystal X-ray diffraction and by DFT calculations. The X-ray crystal structure of C 10 H 12 S 3 was studied both at 295 K and at 100 K. The Space group is C2/m at 295 K, which is transformed to P2 1 /n at 100 K. The mirror symmetry perpendicular to 2-fold axis disappears at low temperature. Such reduction of symmetry elements was also found in a previous study on the 2,5-dimethyl-6a-thiathiophthene[1]. The bond lengths of two S-S bonds are crystallographically the same [2.3341(8)Å] at 295K, but are significantly different [2.3274(5) and 2.3393(5) Å] at low temperature. The experimental electron density is produced according to multipole model. The theoretical electron density is calculated by DFT calculation, where the basis set of 6-31G** is used for all the atoms but an additional diffuse function is added for S atom. Results on the electron density distribution will be presented in terms of deformation density, Laplacian maps and the topological properties. Sulfur K-edge X-ray absorption spectroscopy (XAS) is also undertaken to further our knowledge on the electronic configuration of S atom.