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Indexing a powder diffraction pattern
International Tables for Crystallography (2019). Vol. H, ch. 3.4, pp. 270-281 [ doi:10.1107/97809553602060000949 ]
Chapter 3.4. Indexing a powder diffraction pattern This chapter provides a general overview of the process of identifying cell parameters from a powder diffraction pattern. The main theoretical, computational and applicative ...
Graphical tools in EXPO
International Tables for Crystallography (2019). Vol. H, Section 4.2.9.7, p. 410 [ doi:10.1107/97809553602060000957 ]
Graphical tools in EXPO 4.2.9.7. Graphical tools in EXPO A user-friendly graphical interface supports all the principal procedures of ...
[more results from section 4.2.9 in volume H]
Resolution bias modification (RBM)
International Tables for Crystallography (2019). Vol. H, Section 4.2.8.3, pp. 405-406 [ doi:10.1107/97809553602060000957 ]
... measured experimental domain of the reciprocal space is finite. As a consequence, series-truncation errors can distort the map: negative values ... Altomare, Cuocci, Giacovazzo, Kamel et al., 2008 ; Altomare, Cuocci, Giacovazzo, Moliterni & Rizzi, 2008 ), reciprocal space (Altomare, Cuocci et al., 2009 ) and ... The procedure is based on two main steps: (1) Determining a resolution bias correction function and applying it to the ...
[more results from section 4.2.8 in volume H]
Maximum-entropy methods
International Tables for Crystallography (2019). Vol. H, Section 4.2.7, pp. 403-404 [ doi:10.1107/97809553602060000957 ]
... et al., 1991 ) and macromolecular data [see Gilmore (1996 ) for a general review]. ME methods (MEM) were found to be ... data or intensities affected by errors (Gilmore, 1996 ). If a discrete probability distribution is considered, given by a set of M probabilities P = {p1, p2,, pM}, the ...
Charge flipping
International Tables for Crystallography (2019). Vol. H, Section 4.2.6, pp. 401-403 [ doi:10.1107/97809553602060000957 ]
... . In its many variants it has been applied to a wide range of crystallographic problems: structure solution from single-crystal ... aperiodic structures; quasicrystals; and protein heavy-atom substructures. It is a dual-space iterative method switching back and forth between real ... sign of the density of all pixels with densities below a given (small) threshold positive value [delta]. The value ...
The use of the Patterson function for estimating integrated intensities
International Tables for Crystallography (2019). Vol. H, Section 4.2.5.1, p. 401 [ doi:10.1107/97809553602060000957 ]
... adopts the squaring method, and has the following steps: (1) A P(u) map is calculated. The intensities of the strongly ... overlapping reflections are derived by equipartitioning the cluster intensity. (2) A modified Patterson map PM(u) is derived by setting to ... respect to the true amounts. In an attempt to obtain a distribution of intensity containing both small and large values, ...
[more results from section 4.2.5 in volume H]
Systematic decomposition
International Tables for Crystallography (2019). Vol. H, Section 4.2.4.3, p. 400 [ doi:10.1107/97809553602060000957 ]
... sorted according to their values and only those larger than a threshold are actively used in the phasing process. Procedures have ... The clusters containing the reflections that are expected to play a minor role in DM applications, i.e.. those for which no ... This approach uses the Le Bail decomposition and carries out a systematic partition of the overall intensity of each of ...
[more results from section 4.2.4 in volume H]
How direct methods work
International Tables for Crystallography (2019). Vol. H, Section 4.2.3.4, pp. 397-399 [ doi:10.1107/97809553602060000957 ]
... There are two basic methods of assigning phases to reflections: (a) Random values between 0 and 360° are assigned to reflections. ... it is possible to solve crystal structures by starting with a large set of phases (more than 40-50) even if ... to seed the phasing process, it is necessary to choose a larger number, which then constitutes the `starting set'. ...
[more results from section 4.2.3 in volume H]
Intensity extraction for RS methods
International Tables for Crystallography (2019). Vol. H, Section 4.2.2, p. 395 [ doi:10.1107/97809553602060000957 ]
... following approaches: the iterative Le Bail method usually combined with a profile-fitting procedure, or the least-squares-based Pawley method ... function (Altomare, Foadi et al., 1998 ), and the location of a partial structure fragment (Altomare, Giacovazzo et al., 1998 ). The ... but still effective) one is to equipartition the intensity of a cluster of overlapping reflections among the single reflections belonging ...
Introduction
International Tables for Crystallography (2019). Vol. H, Section 4.2.1, p. 395 [ doi:10.1107/97809553602060000957 ]
... 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 between ... the one-dimensional experimental pattern. This unavoidable situation results in a loss of experimental information and has serious consequences: Bragg ...
International Tables for Crystallography (2019). Vol. H, ch. 3.4, pp. 270-281 [ doi:10.1107/97809553602060000949 ]
Chapter 3.4. Indexing a powder diffraction pattern This chapter provides a general overview of the process of identifying cell parameters from a powder diffraction pattern. The main theoretical, computational and applicative ...
Graphical tools in EXPO
International Tables for Crystallography (2019). Vol. H, Section 4.2.9.7, p. 410 [ doi:10.1107/97809553602060000957 ]
Graphical tools in EXPO 4.2.9.7. Graphical tools in EXPO A user-friendly graphical interface supports all the principal procedures of ...
[more results from section 4.2.9 in volume H]
Resolution bias modification (RBM)
International Tables for Crystallography (2019). Vol. H, Section 4.2.8.3, pp. 405-406 [ doi:10.1107/97809553602060000957 ]
... measured experimental domain of the reciprocal space is finite. As a consequence, series-truncation errors can distort the map: negative values ... Altomare, Cuocci, Giacovazzo, Kamel et al., 2008 ; Altomare, Cuocci, Giacovazzo, Moliterni & Rizzi, 2008 ), reciprocal space (Altomare, Cuocci et al., 2009 ) and ... The procedure is based on two main steps: (1) Determining a resolution bias correction function and applying it to the ...
[more results from section 4.2.8 in volume H]
Maximum-entropy methods
International Tables for Crystallography (2019). Vol. H, Section 4.2.7, pp. 403-404 [ doi:10.1107/97809553602060000957 ]
... et al., 1991 ) and macromolecular data [see Gilmore (1996 ) for a general review]. ME methods (MEM) were found to be ... data or intensities affected by errors (Gilmore, 1996 ). If a discrete probability distribution is considered, given by a set of M probabilities P = {p1, p2,, pM}, the ...
Charge flipping
International Tables for Crystallography (2019). Vol. H, Section 4.2.6, pp. 401-403 [ doi:10.1107/97809553602060000957 ]
... . In its many variants it has been applied to a wide range of crystallographic problems: structure solution from single-crystal ... aperiodic structures; quasicrystals; and protein heavy-atom substructures. It is a dual-space iterative method switching back and forth between real ... sign of the density of all pixels with densities below a given (small) threshold positive value [delta]. The value ...
The use of the Patterson function for estimating integrated intensities
International Tables for Crystallography (2019). Vol. H, Section 4.2.5.1, p. 401 [ doi:10.1107/97809553602060000957 ]
... adopts the squaring method, and has the following steps: (1) A P(u) map is calculated. The intensities of the strongly ... overlapping reflections are derived by equipartitioning the cluster intensity. (2) A modified Patterson map PM(u) is derived by setting to ... respect to the true amounts. In an attempt to obtain a distribution of intensity containing both small and large values, ...
[more results from section 4.2.5 in volume H]
Systematic decomposition
International Tables for Crystallography (2019). Vol. H, Section 4.2.4.3, p. 400 [ doi:10.1107/97809553602060000957 ]
... sorted according to their values and only those larger than a threshold are actively used in the phasing process. Procedures have ... The clusters containing the reflections that are expected to play a minor role in DM applications, i.e.. those for which no ... This approach uses the Le Bail decomposition and carries out a systematic partition of the overall intensity of each of ...
[more results from section 4.2.4 in volume H]
How direct methods work
International Tables for Crystallography (2019). Vol. H, Section 4.2.3.4, pp. 397-399 [ doi:10.1107/97809553602060000957 ]
... There are two basic methods of assigning phases to reflections: (a) Random values between 0 and 360° are assigned to reflections. ... it is possible to solve crystal structures by starting with a large set of phases (more than 40-50) even if ... to seed the phasing process, it is necessary to choose a larger number, which then constitutes the `starting set'. ...
[more results from section 4.2.3 in volume H]
Intensity extraction for RS methods
International Tables for Crystallography (2019). Vol. H, Section 4.2.2, p. 395 [ doi:10.1107/97809553602060000957 ]
... following approaches: the iterative Le Bail method usually combined with a profile-fitting procedure, or the least-squares-based Pawley method ... function (Altomare, Foadi et al., 1998 ), and the location of a partial structure fragment (Altomare, Giacovazzo et al., 1998 ). The ... but still effective) one is to equipartition the intensity of a cluster of overlapping reflections among the single reflections belonging ...
Introduction
International Tables for Crystallography (2019). Vol. H, Section 4.2.1, p. 395 [ doi:10.1107/97809553602060000957 ]
... 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 between ... the one-dimensional experimental pattern. This unavoidable situation results in a loss of experimental information and has serious consequences: Bragg ...
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