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@ARTICLE{Truong:840581,
      author       = {Truong, Khai-Nghi and Merkens, Carina and Meven, Martin and
                      Faßbänder, Björn and Dronskowski, Richard and Englert,
                      Ulli},
      title        = {{P}hase transition and proton ordering at 50 {K} in
                      3-(pyridin-4-yl)pentane-2,4-dione},
      journal      = {Acta crystallographica / B},
      volume       = {73},
      number       = {6},
      issn         = {2052-5206},
      address      = {Oxford [u.a.]},
      publisher    = {Wiley-Blackwell},
      reportid     = {FZJ-2017-08086},
      pages        = {1172 - 1178},
      year         = {2017},
      abstract     = {Single-crystal neutron diffraction experiments at 100 and
                      2.5 K have been performed to determine the structure of
                      3-(pyridin-4-yl)pentane-2,4-dione (HacacPy) with respect to
                      its protonation pattern and to monitor a low-temperature
                      phase transition. Solid HacacPy exists as the enol tautomer
                      with a short intramolecular hydrogen bond. At 100 K, its
                      donor···acceptor distance is 2.450 (8) Å and the
                      compound adopts space group C2/c, with the N and para-C
                      atoms of the pyridyl ring and the central C of the
                      acetyl­acetone substituent on the twofold crystallographic
                      axis. As a consequence of the axial symmetry, the bridging
                      hydrogen is disordered over two symmetrically equivalent
                      positions, and the carbon–oxygen bond distances adopt
                      intermediate values between single and double bonds. Upon
                      cooling, a structural phase transition to the t2 subgroup
                      $P\bar$ 1 occurs; the resulting twins show an ordered
                      acetyl­acetone moiety. The phase transition is fully
                      reversible but associated with an appreciable hysteresis in
                      the large single crystal under study: transition to the
                      low-temperature phase requires several hours at 2.5 K and
                      heating to 80 K is required to revert the transformation.
                      No significant hysteresis is observed in a powder sample, in
                      agreement with the second-order nature of the phase
                      transition.},
      cin          = {JCNS (München) ; Jülich Centre for Neutron Science JCNS
                      (München) ; JCNS-FRM-II / JCNS-2},
      ddc          = {530},
      cid          = {I:(DE-Juel1)JCNS-FRM-II-20110218 /
                      I:(DE-Juel1)JCNS-2-20110106},
      pnm          = {6G15 - FRM II / MLZ (POF3-6G15) / 6G4 - Jülich Centre for
                      Neutron Research (JCNS) (POF3-623)},
      pid          = {G:(DE-HGF)POF3-6G15 / G:(DE-HGF)POF3-6G4},
      experiment   = {EXP:(DE-MLZ)HEIDI-20140101},
      typ          = {PUB:(DE-HGF)16},
      UT           = {WOS:000417608600017},
      doi          = {10.1107/S2052520617015591},
      url          = {https://juser.fz-juelich.de/record/840581},
}