% 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{Sawinski:201202,
      author       = {Sawinski, Peter Klaus and Meven, Martin and Englert, Ulli
                      and Dronskowski, Richard},
      title        = {{S}ingle-{C}rystal {N}eutron {D}iffraction {S}tudy on
                      {G}uanidine, {CN} $_{3}$ {H} $_{5}$},
      journal      = {Crystal growth $\&$ design},
      volume       = {13},
      number       = {4},
      issn         = {1528-7505},
      address      = {Washington, DC},
      publisher    = {ACS Publ.},
      reportid     = {FZJ-2015-03507},
      pages        = {1730 - 1735},
      year         = {2013},
      abstract     = {Pure guanidine crystallizes in the orthorhombic space group
                      Pbca (no. 61) and a = 8.5022(2) Å, b = 9.0863(2) Å, c =
                      15.6786(4) Å at 100 K, Z = 16, with two Y-shaped molecules
                      in the asymmetric unit. The compound features a
                      three-dimensional network of classical N–H···N hydrogen
                      bonds. Here, we present the results of a single-crystal
                      neutron diffraction study, performed at two different
                      temperatures (100 and 273 K). The data quality obtained at
                      the HEiDi instrument (FRM II, Munich) allowed to derive
                      accurate positional and anisotropic displacement parameters
                      (ADP) for all the atoms, including H. The experimental
                      hydrogen positions confirm a model derived from theory. On
                      the basis of the displacement parameters, a TLS analysis of
                      thermal motion proves that the guanidine molecules behave in
                      good approximation as rigid bodies and essentially undergo
                      libration. The unusual temperature behavior of one C–N
                      bond found in a preceding single-crystal X-ray study is an
                      artifact going back to this rigid-body movement. The
                      existence of various hydrogen bonds also manifests from a
                      well-resolved IR spectrum, which was analyzed in terms of
                      individual vibrations on the basis of quasi-harmonic ab
                      initio phonon calculations.},
      cin          = {JCNS-2 / PGI-4 / JARA-FIT / JCNS (München) ; Jülich
                      Centre for Neutron Science JCNS (München) ; JCNS-FRM-II},
      ddc          = {540},
      cid          = {I:(DE-Juel1)JCNS-2-20110106 / I:(DE-Juel1)PGI-4-20110106 /
                      $I:(DE-82)080009_20140620$ /
                      I:(DE-Juel1)JCNS-FRM-II-20110218},
      pnm          = {422 - Spin-based and quantum information (POF2-422) / 424 -
                      Exploratory materials and phenomena (POF2-424) / 542 -
                      Neutrons (POF2-542) / 544 - In-house Research with PNI
                      (POF2-544) / 54G - JCNS (POF2-54G24)},
      pid          = {G:(DE-HGF)POF2-422 / G:(DE-HGF)POF2-424 /
                      G:(DE-HGF)POF2-542 / G:(DE-HGF)POF2-544 /
                      G:(DE-HGF)POF2-54G24},
      experiment   = {EXP:(DE-MLZ)HEIDI-20140101},
      typ          = {PUB:(DE-HGF)16},
      UT           = {WOS:000317259900042},
      doi          = {10.1021/cg400054k},
      url          = {https://juser.fz-juelich.de/record/201202},
}