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Results for DC.creator="A." AND DC.creator="Altomare" 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., 1995 ), 2 Cl, 2 N and 19 ...
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 ... independent observations in the pattern calculated using the algorithm of Altomare et al. (1995 ); 4 Cr and 11 O atoms in ... Starting EXPO with the experimental pattern (shown in Fig. 4.2.5 a), the cell parameters, the space group and the unit- ...
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., 1995 ), 2 Cl, 2 N and 19 ...
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 ... independent observations in the pattern calculated using the algorithm of Altomare et al. (1995 ); 4 Cr and 11 O atoms in ... Starting EXPO with the experimental pattern (shown in Fig. 4.2.5 a), the cell parameters, the space group and the unit- ...
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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