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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 ]
... a) n = 2, (doublet invariants); (b) n = 3, (triplet invariants); (c) n = 4, = + (quartet invariants). Hauptman & Karle (1953 ) laid the ... different from 1.0. The trend of versus [gamma] is considered. (c) Least-squares methods are used for evaluating the von Mises ... methods to create a modified iteration scheme (Coelho, 2007 ); and (c) a variant of the basic algorithm in which an ...
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 so fundamental: if no cell has been identified the execution of the subsequent steps of the structure solution process is impossible, and if a wrong cell has been ...
Indexing using N-TREOR09
International Tables for Crystallography (2019). Vol. H, Section 3.4.4.6.2, pp. 279-280 [ doi:10.1107/97809553602060000949 ]
... Published information: C24H8F10, monoclinic, a = 24.0519(9), b = 6.1529(3), c = 12.4207(5) Å, [beta] = 102.755(2)°, I2/a, experimental range 7 ... according to FOMnew, were a = 24.0951(50), b = 6.1697(21), c = 12.4578(37)Å, [beta] = 102.724(18)°, similar to those reported in ... et al., 2005 ). Published information: hexagonal, a = 71.0862(3), c = 85.0276(5)Å, P6122, experimental range 0.4-12° 2[theta], ...
[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 ]
... I Tetragonal P Orthorhombic F Orthorhombic P Cubic F Orthorhombic C Orthorhombic I Hexagonal Orthorhombic P Rhombohedral Monoclinic P A recent ... lattice. (See also Section 3.4.4.3 .) References Altomare, A., Giacovazzo, C. & Moliterni, A. (2008). Indexing and space group determination. In ...
[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 ]
... the most widely used indexing programs. References Altomare, A., Giacovazzo, C. & Moliterni, A. (2008). Indexing and space group determination. In ... J. L. Billinge, pp. 206-226. Cambridge: RSC Publishing.GoogleScholar Runge, C. (1917). Die Bestimmung eines Kristallsystems durch Rontgenstrahlen. Phys. Z. ...
Conclusions
International Tables for Crystallography (2019). Vol. H, Section 4.2.10, p. 410 [ doi:10.1107/97809553602060000957 ]
Conclusions 4.2.10. Conclusions RS methods, the best choice for the solution of small- and medium-sized crystal structures from single-crystal diffraction data, can be modified to solve structures from powder data as well. In particular, the phasing process and procedures for optimization of the structural model are key in dealing ...
International Tables for Crystallography (2019). Vol. H, ch. 4.2, pp. 395-413 [ doi:10.1107/97809553602060000957 ]
... a) n = 2, (doublet invariants); (b) n = 3, (triplet invariants); (c) n = 4, = + (quartet invariants). Hauptman & Karle (1953 ) laid the ... different from 1.0. The trend of versus [gamma] is considered. (c) Least-squares methods are used for evaluating the von Mises ... methods to create a modified iteration scheme (Coelho, 2007 ); and (c) a variant of the basic algorithm in which an ...
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 so fundamental: if no cell has been identified the execution of the subsequent steps of the structure solution process is impossible, and if a wrong cell has been ...
Indexing using N-TREOR09
International Tables for Crystallography (2019). Vol. H, Section 3.4.4.6.2, pp. 279-280 [ doi:10.1107/97809553602060000949 ]
... Published information: C24H8F10, monoclinic, a = 24.0519(9), b = 6.1529(3), c = 12.4207(5) Å, [beta] = 102.755(2)°, I2/a, experimental range 7 ... according to FOMnew, were a = 24.0951(50), b = 6.1697(21), c = 12.4578(37)Å, [beta] = 102.724(18)°, similar to those reported in ... et al., 2005 ). Published information: hexagonal, a = 71.0862(3), c = 85.0276(5)Å, P6122, experimental range 0.4-12° 2[theta], ...
[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 ]
... I Tetragonal P Orthorhombic F Orthorhombic P Cubic F Orthorhombic C Orthorhombic I Hexagonal Orthorhombic P Rhombohedral Monoclinic P A recent ... lattice. (See also Section 3.4.4.3 .) References Altomare, A., Giacovazzo, C. & Moliterni, A. (2008). Indexing and space group determination. In ...
[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 ]
... the most widely used indexing programs. References Altomare, A., Giacovazzo, C. & Moliterni, A. (2008). Indexing and space group determination. In ... J. L. Billinge, pp. 206-226. Cambridge: RSC Publishing.GoogleScholar Runge, C. (1917). Die Bestimmung eines Kristallsystems durch Rontgenstrahlen. Phys. Z. ...
Conclusions
International Tables for Crystallography (2019). Vol. H, Section 4.2.10, p. 410 [ doi:10.1107/97809553602060000957 ]
Conclusions 4.2.10. Conclusions RS methods, the best choice for the solution of small- and medium-sized crystal structures from single-crystal diffraction data, can be modified to solve structures from powder data as well. In particular, the phasing process and procedures for optimization of the structural model are key in dealing ...
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