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@ARTICLE{Fielden:12998,
      author       = {Fielden, J. and Ellern, A. and Kögerler, P.},
      title        = {[{C}r8({P}h{CO}2)1604].4{CH}3{CN}.2{H}2{O}: {S}tructural
                      origin of magnetic anisotropy in a molecular spin cluster},
      journal      = {Acta crystallographica / C},
      volume       = {66},
      issn         = {0108-2701},
      address      = {Oxford},
      publisher    = {Wiley-Blackwell},
      reportid     = {PreJuSER-12998},
      pages        = {253 - 256},
      year         = {2010},
      note         = {Record converted from VDB: 12.11.2012},
      abstract     = {The Cr(4)O(4) hetero-cubane-centered octachromium(III)
                      cluster [Cr(8)(PhCO(2))(16)O(4)] crystallizes from
                      fluorobenzene-acetonitrile as
                      dodeca-mu(2)-benzoato-tetrabenzoatotetra-mu(4)-oxido-octachromium(III)
                      acetonitrile tetrasolvate dihydrate,
                      [Cr(8)(C(7)H(5)O(2))(16)O(4)].4C(2)H(3)N.2H(2)O, (I).
                      Crystals produced by this method are significantly more
                      stable than the originally published dichloromethane
                      pentasolvate, [Cr(8)(PhCO(2))(16)O(4)].5CH(2)Cl(2) [Atkinson
                      et al. (1999). Chem. Commun. pp. 285-286], leading to a
                      significantly higher quality structure and allowing the
                      production of large quantities of high-quality nondeuterated
                      and deuterated material suitable for inelastic neutron
                      scattering (INS) measurements. Compound (I) reveals a higher
                      symmetry structure in which the cluster sits on a twofold
                      rotation axis, and is based on an asymmetric unit containing
                      four crystallographically independent Cr positions, two
                      oxide ligands, eight benzoate ligands, two acetonitrile
                      solvent molecules and one disordered water molecule. All the
                      Cr atoms are six-coordinate, with an octahedral geometry for
                      the inner cubane and a more highly distorted coordination
                      environment in the outer positions. Despite the higher
                      symmetry, the coordination geometries observed in (I) are
                      largely similar to the dichloromethane pentasolvate
                      structure, indicating that crystal-packing effects have
                      little influence on the molecular structure of
                      [Cr(8)(PhCO(2))(16)O(4)]. Close structural analysis reveals
                      that the high magnetic anisotropy observed in the INS
                      measurements is a consequence of the distorted coordination
                      geometry of the four outer Cr atoms.},
      keywords     = {J (WoSType)},
      cin          = {IFF-9},
      ddc          = {540},
      cid          = {I:(DE-Juel1)VDB789},
      pnm          = {Grundlagen für zukünftige Informationstechnologien},
      pid          = {G:(DE-Juel1)FUEK412},
      shelfmark    = {Crystallography},
      typ          = {PUB:(DE-HGF)16},
      pubmed       = {pmid:20814097},
      UT           = {WOS:000281635400008},
      doi          = {10.1107/S0108270110032683},
      url          = {https://juser.fz-juelich.de/record/12998},
}