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@ARTICLE{Deringer:188373,
      author       = {Deringer, Volker L. and Stoffel, Ralf P. and Togo, Atsushi
                      and Eck, Bernhard and Meven, Martin and Dronskowski,
                      Richard},
      title        = {{A}b initio {ORTEP} drawings: a case study of {N}-based
                      molecular crystals with different chemical nature},
      journal      = {CrystEngComm},
      volume       = {16},
      number       = {47},
      issn         = {1466-8033},
      address      = {London},
      publisher    = {RSC},
      reportid     = {FZJ-2015-01771},
      pages        = {10907 - 10915},
      year         = {2014},
      abstract     = {The thermal motion of atoms and functional groups is a key
                      characteristic of any molecular crystal, and such motion
                      derived from scattering experiments is conveniently
                      visualised by means of thermal ellipsoids (the famous
                      “ORTEP” drawings). Unfortunately, it is often impossible
                      to obtain the underlying anisotropic displacement parameters
                      (ADPs) for hydrogen atoms, due to their low X-ray scattering
                      power, and sometimes no ADPs can be refined at all even for
                      heavier atoms. In these cases, it would seem advantageous to
                      estimate ADPs by first-principles techniques, and indeed
                      such ab initio ORTEP plots have become available very
                      recently. Here, we test this young method for a
                      representative set of hydrogen-bonded molecular crystals:
                      first, we study urea (CON2H4) as a well-known benchmark,
                      then, its all-nitrogen analogue guanidine (CN3H5); finally,
                      we move on to rubidium guanidinate (RbCN3H4) as a specimen
                      with pronounced ionic interactions. For all three systems,
                      ADPs have been obtained from density-functional theory (DFT)
                      based phonon computations using the PHONOPY software. The
                      results are compared with neutron-diffraction data as the
                      experimental “benchmark” in this regard, and a critical
                      discussion of experimental aspects is given. We observe
                      excellent agreement between experiment and theory for the
                      hydrogen-bonded systems urea and guanidine at low
                      temperature, whereas high-temperature data for guanidine
                      deviate visibly, and the more salt-like RbCN3H4 may suffer
                      from a less-than-ideal description even at 12 K. Both is
                      discussed in depth as there are possible solutions and
                      directions for further research. Generally, the present
                      results shine a favourable light on a future, more routine
                      application of combined experimental/theoretical approaches
                      in chemical crystallography.},
      cin          = {JCNS (München) ; Jülich Centre for Neutron Science JCNS
                      (München) ; JCNS-FRM-II / JCNS-2},
      ddc          = {540},
      cid          = {I:(DE-Juel1)JCNS-FRM-II-20110218 /
                      I:(DE-Juel1)JCNS-2-20110106},
      pnm          = {54G - JCNS (POF2-54G24) / 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)},
      pid          = {G:(DE-HGF)POF2-54G24 / G:(DE-HGF)POF2-422 /
                      G:(DE-HGF)POF2-424 / G:(DE-HGF)POF2-542 /
                      G:(DE-HGF)POF2-544},
      experiment   = {EXP:(DE-MLZ)HEIDI-20140101},
      typ          = {PUB:(DE-HGF)16},
      UT           = {WOS:000345065400022},
      doi          = {10.1039/C4CE01637H},
      url          = {https://juser.fz-juelich.de/record/188373},
}