Crystal structure and Hirshfeld surface analysis of diaquabis(N, N-diethylnicotinamide-kappa N-1)bis(2,4,6-trimethylbenzoato-kappa O)manganese(II)


HÖKELEK T. , Ozkaya S., Necefoglu H.

ACTA CRYSTALLOGRAPHICA SECTION E-CRYSTALLOGRAPHIC COMMUNICATIONS, cilt.74, ss.422-434, 2018 (ESCI İndekslerine Giren Dergi) identifier identifier identifier

  • Cilt numarası: 74
  • Basım Tarihi: 2018
  • Doi Numarası: 10.1107/s2056989018003377
  • Dergi Adı: ACTA CRYSTALLOGRAPHICA SECTION E-CRYSTALLOGRAPHIC COMMUNICATIONS
  • Sayfa Sayıları: ss.422-434

Özet

In the title centrosymmetric complex, [Mn(C10H11O2)(2)(C10H14N2O)(2)(H2O)(2)], the Mn-II cation is located on an inversion centre. The four O atoms form a slightly distorted square-planar arrangement around the Mn-II cation, and the distorted octahedral coordination is completed by two pyridine N atoms at distances of 2.3289 (15) angstrom. The dihedral angle between the planar carboxylate group and the adjacent benzene ring is 87.73 (16)degrees, while the benzene and pyridine rings are oriented at a dihedral angle of 43.03 (8)degrees. In the crystal, the water molecules are involved in both intramolecular (to the non-coordinating carboxylate O atom) and intermolecular (to the amide carbonyl O atom) O-H center dot center dot center dot O hydrogen bonds. The latter lead to the formation of layers parallel to (100). These layers are further linked via weak C-H center dot center dot center dot O hydrogen bonds, resulting in a three-dimensional supramolecular network. The Hirshfeld surface analysis of the crystal structure indicates that the most important contributions for the crystal packing are from H center dot center dot center dot H (70.0%), H center dot center dot center dot O/O center dot center dot center dot H (15.5%) and H center dot center dot center dot C/C center dot center dot center dot H (14.0%) interactions. One of the ethyl groups of the diethylnicotinamide ligand is disordered over two sets of sites, with an occupancy ratio of 0.282 (10):0.718 (10).