Abstract
| Language | English |
|---|---|
| Pages | 215-220 |
| Number of pages | 5 |
| Journal | Zeitschrift fur Kristallografie |
| Volume | 30 |
| DOIs | |
| Publication status | Published - 2009 |
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Keywords
- structure determination
- powder data
- simulated annealing
- torsion angle
- geometry optimisation
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Structure determination from powder data: Mogul and CASTEP. / Florence, A.J.; Bardin, J.; Johnston, Blair; Shankland, N.; Shankland, K.
In: Zeitschrift fur Kristallografie, Vol. 30, 2009, p. 215-220.Research output: Contribution to journal › Article
TY - JOUR
T1 - Structure determination from powder data: Mogul and CASTEP
AU - Florence, A.J.
AU - Bardin, J.
AU - Johnston, Blair
AU - Shankland, N.
AU - Shankland, K.
PY - 2009
Y1 - 2009
N2 - When solving the crystal structure of complex molecules from powder data, accurately locating the global minimum can be challenging, particularly where the number of internal degrees of freedom is large. The program Mogul provides a convenient means to access typical torsion angle ranges for fragments related to the molecule of interest. The impact that the application of modal torsion angle constraints has on the structure determination process of two structure solution attempts using DASH is presented. Once solved, accurate refinement of a molecular structure against powder data can also present challenges. Geometry optimisation using density functional theory in CASTEP is shown to be an effective means to locate hydrogen atom positions reliably and return a more accurate description of molecular conformation and intermolecular interactions than global optimisation and Rietveld refinement alone.
AB - When solving the crystal structure of complex molecules from powder data, accurately locating the global minimum can be challenging, particularly where the number of internal degrees of freedom is large. The program Mogul provides a convenient means to access typical torsion angle ranges for fragments related to the molecule of interest. The impact that the application of modal torsion angle constraints has on the structure determination process of two structure solution attempts using DASH is presented. Once solved, accurate refinement of a molecular structure against powder data can also present challenges. Geometry optimisation using density functional theory in CASTEP is shown to be an effective means to locate hydrogen atom positions reliably and return a more accurate description of molecular conformation and intermolecular interactions than global optimisation and Rietveld refinement alone.
KW - structure determination
KW - powder data
KW - simulated annealing
KW - torsion angle
KW - geometry optimisation
UR - http://www.oldenbourg-link.com/doi/pdf/10.1524/zksu.2009.0031
UR - http://dx.doi.org/10.1524/zksu.2009.0031
U2 - 10.1524/zksu.2009.0031
DO - 10.1524/zksu.2009.0031
M3 - Article
VL - 30
SP - 215
EP - 220
JO - Zeitschrift fur Kristallografie
T2 - Zeitschrift fur Kristallografie
JF - Zeitschrift fur Kristallografie
SN - 0044-2968
ER -