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Multipole electron densities and atomic displacement parameters in urea from accurate powder X-ray diffraction

Svane, Bjarke ; Tolborg, Kasper ; Jørgensen, Lasse Rabøl ; Roelsgaard, Martin ; Jørgensen, Mads Ry Vogel LU orcid and Iversen, Bo Brummerstedt (2019) In Acta Crystallographica Section A: Foundations and Advances 75. p.600-609
Abstract

Electron density determination based on structure factors obtained through powder X-ray diffraction has so far been limited to high-symmetry inorganic solids. This limit is challenged by determining high-quality structure factors for crystalline urea using a bespoke vacuum diffractometer with imaging plates. This allows the collection of data of sufficient quality to model the electron density of a molecular system using the multipole method. The structure factors, refined parameters as well as chemical bonding features are compared with results from the high-quality synchrotron single-crystal study by Birkedal et al. [Acta Cryst. (2004), A60, 371-381] demonstrating that powder X-ray diffraction potentially provides a viable alternative... (More)

Electron density determination based on structure factors obtained through powder X-ray diffraction has so far been limited to high-symmetry inorganic solids. This limit is challenged by determining high-quality structure factors for crystalline urea using a bespoke vacuum diffractometer with imaging plates. This allows the collection of data of sufficient quality to model the electron density of a molecular system using the multipole method. The structure factors, refined parameters as well as chemical bonding features are compared with results from the high-quality synchrotron single-crystal study by Birkedal et al. [Acta Cryst. (2004), A60, 371-381] demonstrating that powder X-ray diffraction potentially provides a viable alternative for electron density determination in simple molecular crystals where high-quality single crystals are not available.

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author
; ; ; ; and
organization
publishing date
type
Contribution to journal
publication status
published
subject
keywords
Electron density, Molecular crystals, Powder diffraction, Synchrotron radiation, Vacuum measurements
in
Acta Crystallographica Section A: Foundations and Advances
volume
75
pages
10 pages
publisher
John Wiley & Sons Inc.
external identifiers
  • pmid:31264644
  • scopus:85068407501
ISSN
2053-2733
DOI
10.1107/S205327331900799X
language
English
LU publication?
yes
id
e2500b78-9887-4a99-870f-e4658a6c8b45
date added to LUP
2019-07-16 16:16:40
date last changed
2024-03-19 17:43:07
@article{e2500b78-9887-4a99-870f-e4658a6c8b45,
  abstract     = {{<p>Electron density determination based on structure factors obtained through powder X-ray diffraction has so far been limited to high-symmetry inorganic solids. This limit is challenged by determining high-quality structure factors for crystalline urea using a bespoke vacuum diffractometer with imaging plates. This allows the collection of data of sufficient quality to model the electron density of a molecular system using the multipole method. The structure factors, refined parameters as well as chemical bonding features are compared with results from the high-quality synchrotron single-crystal study by Birkedal et al. [Acta Cryst. (2004), A60, 371-381] demonstrating that powder X-ray diffraction potentially provides a viable alternative for electron density determination in simple molecular crystals where high-quality single crystals are not available.</p>}},
  author       = {{Svane, Bjarke and Tolborg, Kasper and Jørgensen, Lasse Rabøl and Roelsgaard, Martin and Jørgensen, Mads Ry Vogel and Iversen, Bo Brummerstedt}},
  issn         = {{2053-2733}},
  keywords     = {{Electron density; Molecular crystals; Powder diffraction; Synchrotron radiation; Vacuum measurements}},
  language     = {{eng}},
  month        = {{07}},
  pages        = {{600--609}},
  publisher    = {{John Wiley & Sons Inc.}},
  series       = {{Acta Crystallographica Section A: Foundations and Advances}},
  title        = {{Multipole electron densities and atomic displacement parameters in urea from accurate powder X-ray diffraction}},
  url          = {{http://dx.doi.org/10.1107/S205327331900799X}},
  doi          = {{10.1107/S205327331900799X}},
  volume       = {{75}},
  year         = {{2019}},
}