Multipole electron densities and atomic displacement parameters in urea from accurate powder X-ray diffraction
(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.
(Less)
- author
- Svane, Bjarke ; Tolborg, Kasper ; Jørgensen, Lasse Rabøl ; Roelsgaard, Martin ; Jørgensen, Mads Ry Vogel LU and Iversen, Bo Brummerstedt
- organization
- publishing date
- 2019-07-01
- 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}}, }