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Solving crystal structures using reciprocal-space methods
International Tables for Crystallography (2019). Vol. H, ch. 4.2, pp. 395-413 [ doi:10.1107/97809553602060000957 ]
... diffraction data (e.g. peak overlap, preferred orientation) are also discussed. A brief description is also given of current software packages based ... of more powerful computers made it feasible, and there is a need to know the crystal structure of materials of chemical ... the end of the last century, direct-space methods became a viable alternative to reciprocal-space methods. The main differences ...
Conclusion
International Tables for Crystallography (2019). Vol. H, Section 3.4.5, p. 280 [ doi:10.1107/97809553602060000949 ]
Conclusion 3.4.5. Conclusion Indexing a powder diffraction pattern is sometimes described as a `gateway technology', because the determination of the cell parameters is ... steps of the structure solution process is impossible, and if a wrong cell has been used the correct solution is ...
Indexing using N-TREOR09
International Tables for Crystallography (2019). Vol. H, Section 3.4.4.6.2, pp. 279-280 [ doi:10.1107/97809553602060000949 ]
... EXPO via the input file or the graphical interface. As a first step, the peak-search procedure is automatically performed on ... values are supplied to N-TREOR09. During the indexing process a correction for zero-point error is automatically carried out (positive ... account). Both the examples below were successfully indexed by a default run of EXPO. Example 3 Decafluoroquarterphenyl (Smrcok et ...
[more results from section 3.4.4 in volume H]
Grid-search method
International Tables for Crystallography (2019). Vol. H, Section 3.4.3.2.2.3, p. 275 [ doi:10.1107/97809553602060000949 ]
Grid-search method 3.4.3.2.2.3. Grid-search method This performs an iterated `step-and-repeat search' in the parameter space. It has the advantage of being flexible, exhaustive and not particularly sensitive to impurities or errors, and the disadvantage of being slow (Shirley, 2003 ). References Shirley, R. (2003). Overview of ...
[more results from section 3.4.3 in volume H]
Geometrical ambiguities
International Tables for Crystallography (2019). Vol. H, Section 3.4.2.2, p. 272 [ doi:10.1107/97809553602060000949 ]
... in indexing, it is useful to introduce the definition of a reduced cell. While a unit cell defines the lattice, a lattice can be described by an unlimited number of ...
[more results from section 3.4.2 in volume H]
Introduction
International Tables for Crystallography (2019). Vol. H, Section 3.4.1, p. 270 [ doi:10.1107/97809553602060000949 ]
... crystal structure strongly depends on the determination of the cell: a cell incorrectly defined does not lead to the solution. The cell-determination process (which operates in a 6-dimensional continuous parameter space) is also called `indexing' because ... plane to each of the Nl experimental diffraction lines (in a 3Nl-dimensional integer-valued index space) (Shirley, 2003 ). ( ...
Conclusions
International Tables for Crystallography (2019). Vol. H, Section 4.2.10, p. 410 [ doi:10.1107/97809553602060000957 ]
... space group and the chemical formula. They do not need a structural model. Their dependence on the quality of experimental pattern, in particular on the peak resolution, is a serious limitation, which can be overcome in many cases. Of ... general, medium-quality conventional laboratory diffractometer X-ray data with a resolution better than 1.4Å can be successfully used for ...
International Tables for Crystallography (2019). Vol. H, ch. 4.2, pp. 395-413 [ doi:10.1107/97809553602060000957 ]
... diffraction data (e.g. peak overlap, preferred orientation) are also discussed. A brief description is also given of current software packages based ... of more powerful computers made it feasible, and there is a need to know the crystal structure of materials of chemical ... the end of the last century, direct-space methods became a viable alternative to reciprocal-space methods. The main differences ...
Conclusion
International Tables for Crystallography (2019). Vol. H, Section 3.4.5, p. 280 [ doi:10.1107/97809553602060000949 ]
Conclusion 3.4.5. Conclusion Indexing a powder diffraction pattern is sometimes described as a `gateway technology', because the determination of the cell parameters is ... steps of the structure solution process is impossible, and if a wrong cell has been used the correct solution is ...
Indexing using N-TREOR09
International Tables for Crystallography (2019). Vol. H, Section 3.4.4.6.2, pp. 279-280 [ doi:10.1107/97809553602060000949 ]
... EXPO via the input file or the graphical interface. As a first step, the peak-search procedure is automatically performed on ... values are supplied to N-TREOR09. During the indexing process a correction for zero-point error is automatically carried out (positive ... account). Both the examples below were successfully indexed by a default run of EXPO. Example 3 Decafluoroquarterphenyl (Smrcok et ...
[more results from section 3.4.4 in volume H]
Grid-search method
International Tables for Crystallography (2019). Vol. H, Section 3.4.3.2.2.3, p. 275 [ doi:10.1107/97809553602060000949 ]
Grid-search method 3.4.3.2.2.3. Grid-search method This performs an iterated `step-and-repeat search' in the parameter space. It has the advantage of being flexible, exhaustive and not particularly sensitive to impurities or errors, and the disadvantage of being slow (Shirley, 2003 ). References Shirley, R. (2003). Overview of ...
[more results from section 3.4.3 in volume H]
Geometrical ambiguities
International Tables for Crystallography (2019). Vol. H, Section 3.4.2.2, p. 272 [ doi:10.1107/97809553602060000949 ]
... in indexing, it is useful to introduce the definition of a reduced cell. While a unit cell defines the lattice, a lattice can be described by an unlimited number of ...
[more results from section 3.4.2 in volume H]
Introduction
International Tables for Crystallography (2019). Vol. H, Section 3.4.1, p. 270 [ doi:10.1107/97809553602060000949 ]
... crystal structure strongly depends on the determination of the cell: a cell incorrectly defined does not lead to the solution. The cell-determination process (which operates in a 6-dimensional continuous parameter space) is also called `indexing' because ... plane to each of the Nl experimental diffraction lines (in a 3Nl-dimensional integer-valued index space) (Shirley, 2003 ). ( ...
Conclusions
International Tables for Crystallography (2019). Vol. H, Section 4.2.10, p. 410 [ doi:10.1107/97809553602060000957 ]
... space group and the chemical formula. They do not need a structural model. Their dependence on the quality of experimental pattern, in particular on the peak resolution, is a serious limitation, which can be overcome in many cases. Of ... general, medium-quality conventional laboratory diffractometer X-ray data with a resolution better than 1.4Å can be successfully used for ...
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