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@ARTICLE{Woiska:421174,
      author       = {Woińska, Magdalena and Grabowsky, Simon and Dominiak,
                      Paulina M. and Woźniak, Krzysztof and Jayatilaka, Dylan},
      title        = {{H}ydrogen atoms can be located accurately and precisely by
                      x-ray crystallography},
      journal      = {Science advances},
      volume       = {2},
      number       = {5},
      issn         = {2375-2548},
      address      = {Washington, DC [u.a.]},
      publisher    = {AAAS},
      reportid     = {PUBDB-2019-01883},
      pages        = {e1600192 -},
      year         = {2016},
      abstract     = {recise and accurate structural information on hydrogen
                      atoms is crucial to the study of energies of interactions
                      important for crystal engineering, materials science,
                      medicine, and pharmacy, and to the estimation of physical
                      and chemical properties in solids. However, hydrogen atoms
                      only scatter x-radiation weakly, so x-rays have not been
                      used routinely to locate them accurately. Textbooks and
                      teaching classes still emphasize that hydrogen atoms cannot
                      be located with x-rays close to heavy elements; instead,
                      neutron diffraction is needed. We show that, contrary to
                      widespread expectation, hydrogen atoms can be located very
                      accurately using x-ray diffraction, yielding bond lengths
                      involving hydrogen atoms (A–H) that are in agreement with
                      results from neutron diffraction mostly within a single
                      standard deviation. The precision of the determination is
                      also comparable between x-ray and neutron diffraction
                      results. This has been achieved at resolutions as low as 0.8
                      Å using Hirshfeld atom refinement (HAR). We have applied
                      HAR to 81 crystal structures of organic molecules and
                      compared the A–H bond lengths with those from neutron
                      measurements for A–H bonds sorted into bonds of the same
                      class. We further show in a selection of inorganic compounds
                      that hydrogen atoms can be located in bridging positions and
                      close to heavy transition metals accurately and precisely.
                      We anticipate that, in the future, conventional x-radiation
                      sources at in-house diffractometers can be used routinely
                      for locating hydrogen atoms in small molecules accurately
                      instead of large-scale facilities such as spallation sources
                      or nuclear reactors.},
      cin          = {DOOR},
      ddc          = {500},
      cid          = {I:(DE-H253)HAS-User-20120731},
      pnm          = {899 - ohne Topic (POF3-899)},
      pid          = {G:(DE-HGF)POF3-899},
      experiment   = {EXP:(DE-H253)D-D3-20150101},
      typ          = {PUB:(DE-HGF)16},
      pubmed       = {pmid:27386545},
      UT           = {WOS:000380073000031},
      doi          = {10.1126/sciadv.1600192},
      url          = {https://bib-pubdb1.desy.de/record/421174},
}