% IMPORTANT: The following is UTF-8 encoded.  This means that in the presence
% of non-ASCII characters, it will not work with BibTeX 0.99 or older.
% Instead, you should use an up-to-date BibTeX implementation like “bibtex8” or
% “biber”.

@ARTICLE{Truong:859484,
      author       = {Truong, Khai-Nghi and Meven, Martin and Englert, Ulli},
      title        = {{P}roton disorder in a short intramolecular hydrogen bond
                      investigated by single-crystal neutron diffraction at 2.5
                      and 170 {K}},
      journal      = {Acta crystallographica / C Structural Chemistry Section C},
      volume       = {74},
      number       = {12},
      issn         = {2053-2296},
      address      = {Oxford},
      publisher    = {Wiley-Blackwell},
      reportid     = {FZJ-2019-00337},
      pages        = {1635 - 1640},
      year         = {2018},
      abstract     = {The substituted acetyl­acetone
                      3-[2-(pyridin-4-yl)eth­yl]pentane-2,4-dione, C12H15NO2,
                      (1), with an ethyl­ene bridge between the acetyl­acetone
                      moiety and the heteroaromatic ring, represents an attractive
                      linker for mixed-metal coordination polymers. In the
                      crystal, (1) adopts an anti­periplanar conformation with
                      respect to the C—C bond in the central ethyl­ene group
                      and almost coplanar acetyl­acetone and pyridyl groups. The
                      ditopic mol­ecule exists as the enol tautomer, with proton
                      disorder in the short intra­molecular hydrogen bond.
                      Single-crystal neutron diffraction at 2.5 K indicated site
                      occupancies of 0.602 (17) and 0.398 (17). The geometry
                      of the acetyl­acetone moiety is in agreement with such a
                      site preference of the bridging hydrogen: the O atom
                      associated with the preferred H-atom site subtends the
                      longer [1.305 (2) Å] and the more carbonyl-like O atom
                      the shorter [1.288 (2) Å] C—O bond. Based on
                      structure-factor calculations for the alternative H-atom
                      sites, reflections particularly sensitive for proton
                      distribution were identified and measured in a second
                      neutron data collection at 170 K. At this temperature, 546
                      independent neutron intensities were used to refine
                      positional and isotropic displacement parameters for a
                      structure model in which parameters for C and O atoms were
                      constrained to those obtained by single-crystal X-ray
                      diffraction at the same temperature. The site occupancies
                      for the disordered proton do not significantly differ from
                      those at 2.5 K.},
      cin          = {JCNS-FRM-II / MLZ / JCNS-2},
      ddc          = {530},
      cid          = {I:(DE-Juel1)JCNS-FRM-II-20110218 / I:(DE-588b)4597118-3 /
                      I:(DE-Juel1)JCNS-2-20110106},
      pnm          = {6G4 - Jülich Centre for Neutron Research (JCNS) (POF3-623)
                      / 6G15 - FRM II / MLZ (POF3-6G15)},
      pid          = {G:(DE-HGF)POF3-6G4 / G:(DE-HGF)POF3-6G15},
      experiment   = {EXP:(DE-MLZ)HEIDI-20140101},
      typ          = {PUB:(DE-HGF)16},
      pubmed       = {pmid:30516147},
      UT           = {WOS:000452192900010},
      doi          = {10.1107/S2053229618015164},
      url          = {https://juser.fz-juelich.de/record/859484},
}