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Results for DC.creator="A." AND DC.creator="Moliterni" in section 4.2.9 of volume H |
Software packages for powder solution
International Tables for Crystallography (2019). Vol. H, Section 4.2.9, pp. 406-410 [ doi:10.1107/97809553602060000957 ]
... methods include: (1) POWSIM (Peschar et al., 2002 ), which is a traditional DM package, properly modified for treating overlapping reflections. (2 ... patterns. (3) MICE (Gilmore & Bricogne, 1997 ; Gilmore & Nicholson, 1994 ) is a maximum-entropy likelihood program, strengthened by the use of error ... powder-diffraction data is supported by combining the methodology with a histogram-matching procedure. (5) EXPO (Altomare, Camalli et al., ...
The ALLTRIALS tool in EXPO: exploring all the phase sets
International Tables for Crystallography (2019). Vol. H, Section 4.2.9.6, p. 410 [ doi:10.1107/97809553602060000957 ]
... the possible trials by CFOM quite often fails to find a solution in the case of powder-diffraction data, so all ... above, and shows the results graphically. For each final model, a reliability factor RF is calculated, where The model corresponding to ... is shown in Fig. 4.2.7 . Details are: monoclinic, P21/a (a = 13.442, b = 5.182, c = 19.796Å, [beta] = 108.74°) 2[ ...
Example of model optimization by EXPO for an organic compound
International Tables for Crystallography (2019). Vol. H, Section 4.2.9.5, pp. 408-410 [ doi:10.1107/97809553602060000957 ]
... described in Section 4.2.9.3 . Details are: monoclinic, P21/c (a = 15.514, b = 8.610, c = 14.035Å, [beta] = 96.93°), 2[theta] experimental ... quality laboratory X-ray data ([lambda] = 1.5456Å; see Fig. 4.2.6 a), 43% of independent observations in the pattern (Altomare et al. ... . The second set, however, provides the full model. An a posteriori analysis revealed that 209 reflections were phased with ...
An example of model optimization by EXPO for an inorganic compound
International Tables for Crystallography (2019). Vol. H, Section 4.2.9.4, pp. 407-408 [ doi:10.1107/97809553602060000957 ]
... Norby et al., 1991 ). The relevant data are: triclinic (a = 5.433, b = 6.557, c = 12.117Å, [alpha] = 106.36, [beta] = 95.73, [gamma ... Starting EXPO with the experimental pattern (shown in Fig. 4.2.5 a), the cell parameters, the space group and the unit-cell ... the first ranked CFOM phases the 293 largest reflections with a 9.8° average phase error. The DM Fourier map supplies ...
The input file for a default run of EXPO
International Tables for Crystallography (2019). Vol. H, Section 4.2.9.3, p. 407 [ doi:10.1107/97809553602060000957 ]
The input file for a default run of EXPO 4.2.9.3. The input file for a default run of EXPO To run EXPO, an input file containing minimal crystallographic information must be prepared. A typical example is shown in Fig. 4.2.4 for the ...
Example of structure solution by SUPERFLIP
International Tables for Crystallography (2019). Vol. H, Section 4.2.9.2, p. 407 [ doi:10.1107/97809553602060000957 ]
... crystallographic information are given by Liu et al. (2011 ): orthorhombic (a = 6.165, b = 19.955, c = 37.062Å), space group Pbam, 2[theta] experimental range 2-40°, with 6681 reflections measured to a resolution of 0.73Å. The data were collected on the ... one-dimensional channels parallel to the c (7-ring) and a (8-ring) axes. Open-framework structures with 7- and ...
Example of structure solution by XLENS
International Tables for Crystallography (2019). Vol. H, Section 4.2.9.1, p. 406 [ doi:10.1107/97809553602060000957 ]
... of two symmetry-independent molecules in the asymmetric unit forming a cyclic hydrogen-bonded dimer with the chemical formula C26H16O4. The structure is monoclinic (a = 12.4627, b = 8.0251, c = 13.5293Å, [beta] = 112.9509°) with space group P21, 2[theta]max 54°, 1009 reflections, with a resolution of 1.10Å. Data were collected at the ...
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 ...
International Tables for Crystallography (2019). Vol. H, Section 4.2.9, pp. 406-410 [ doi:10.1107/97809553602060000957 ]
... methods include: (1) POWSIM (Peschar et al., 2002 ), which is a traditional DM package, properly modified for treating overlapping reflections. (2 ... patterns. (3) MICE (Gilmore & Bricogne, 1997 ; Gilmore & Nicholson, 1994 ) is a maximum-entropy likelihood program, strengthened by the use of error ... powder-diffraction data is supported by combining the methodology with a histogram-matching procedure. (5) EXPO (Altomare, Camalli et al., ...
The ALLTRIALS tool in EXPO: exploring all the phase sets
International Tables for Crystallography (2019). Vol. H, Section 4.2.9.6, p. 410 [ doi:10.1107/97809553602060000957 ]
... the possible trials by CFOM quite often fails to find a solution in the case of powder-diffraction data, so all ... above, and shows the results graphically. For each final model, a reliability factor RF is calculated, where The model corresponding to ... is shown in Fig. 4.2.7 . Details are: monoclinic, P21/a (a = 13.442, b = 5.182, c = 19.796Å, [beta] = 108.74°) 2[ ...
Example of model optimization by EXPO for an organic compound
International Tables for Crystallography (2019). Vol. H, Section 4.2.9.5, pp. 408-410 [ doi:10.1107/97809553602060000957 ]
... described in Section 4.2.9.3 . Details are: monoclinic, P21/c (a = 15.514, b = 8.610, c = 14.035Å, [beta] = 96.93°), 2[theta] experimental ... quality laboratory X-ray data ([lambda] = 1.5456Å; see Fig. 4.2.6 a), 43% of independent observations in the pattern (Altomare et al. ... . The second set, however, provides the full model. An a posteriori analysis revealed that 209 reflections were phased with ...
An example of model optimization by EXPO for an inorganic compound
International Tables for Crystallography (2019). Vol. H, Section 4.2.9.4, pp. 407-408 [ doi:10.1107/97809553602060000957 ]
... Norby et al., 1991 ). The relevant data are: triclinic (a = 5.433, b = 6.557, c = 12.117Å, [alpha] = 106.36, [beta] = 95.73, [gamma ... Starting EXPO with the experimental pattern (shown in Fig. 4.2.5 a), the cell parameters, the space group and the unit-cell ... the first ranked CFOM phases the 293 largest reflections with a 9.8° average phase error. The DM Fourier map supplies ...
The input file for a default run of EXPO
International Tables for Crystallography (2019). Vol. H, Section 4.2.9.3, p. 407 [ doi:10.1107/97809553602060000957 ]
The input file for a default run of EXPO 4.2.9.3. The input file for a default run of EXPO To run EXPO, an input file containing minimal crystallographic information must be prepared. A typical example is shown in Fig. 4.2.4 for the ...
Example of structure solution by SUPERFLIP
International Tables for Crystallography (2019). Vol. H, Section 4.2.9.2, p. 407 [ doi:10.1107/97809553602060000957 ]
... crystallographic information are given by Liu et al. (2011 ): orthorhombic (a = 6.165, b = 19.955, c = 37.062Å), space group Pbam, 2[theta] experimental range 2-40°, with 6681 reflections measured to a resolution of 0.73Å. The data were collected on the ... one-dimensional channels parallel to the c (7-ring) and a (8-ring) axes. Open-framework structures with 7- and ...
Example of structure solution by XLENS
International Tables for Crystallography (2019). Vol. H, Section 4.2.9.1, p. 406 [ doi:10.1107/97809553602060000957 ]
... of two symmetry-independent molecules in the asymmetric unit forming a cyclic hydrogen-bonded dimer with the chemical formula C26H16O4. The structure is monoclinic (a = 12.4627, b = 8.0251, c = 13.5293Å, [beta] = 112.9509°) with space group P21, 2[theta]max 54°, 1009 reflections, with a resolution of 1.10Å. Data were collected at the ...
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 ...
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