Extraction and use of correlated integrated intensities with powder diffraction data
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| 001 | 378912607 | ||
| 003 | CHVBK | ||
| 005 | 20180305123545.0 | ||
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| 008 | 161128e20041201xx s 000 0 eng | ||
| 024 | 7 | 0 | |a 10.1524/zkri.219.12.791.55857 |2 doi |
| 035 | |a (NATIONALLICENCE)gruyter-10.1524/zkri.219.12.791.55857 | ||
| 100 | 1 | |a Wright |D Jon P. | |
| 245 | 1 | 0 | |a Extraction and use of correlated integrated intensities with powder diffraction data |h [Elektronische Daten] |c [Jon P. Wright] |
| 520 | 3 | |a The transformation of a powder diffraction profile into a set of correlated integrated intensities allows crystallographic calculations to be performed without modelling raw diffractometer counts. By carrying out this transformation it is possible to preserve the information about peak overlap without needing to retain the multitude of experimental details and description of the peak shape function. An implementation is described which allows problems of significant size to be tackled. Least squares refinement, issues of data quality and the generation and importance of free R-factors are discussed. | |
| 540 | |a © 2004 Oldenbourg Wissenschaftsverlag GmbH | ||
| 690 | 7 | |a Crystallography |2 nationallicence | |
| 690 | 7 | |a Inorganic chemistry |2 nationallicence | |
| 690 | 7 | |a Organic chemistry |2 nationallicence | |
| 773 | 0 | |t Zeitschrift für Kristallographie - Crystalline Materials |d De Gruyter Oldenbourg |g 219/12(2004-12-01), 791-802 |x 2194-4946 |q 219:12<791 |1 2004 |2 219 |o zkri | |
| 856 | 4 | 0 | |u https://doi.org/10.1524/zkri.219.12.791.55857 |q text/html |z Onlinezugriff via DOI |
| 908 | |D 1 |a research article |2 jats | ||
| 950 | |B NATIONALLICENCE |P 856 |E 40 |u https://doi.org/10.1524/zkri.219.12.791.55857 |q text/html |z Onlinezugriff via DOI | ||
| 950 | |B NATIONALLICENCE |P 100 |E 1- |a Wright |D Jon P. | ||
| 950 | |B NATIONALLICENCE |P 773 |E 0- |t Zeitschrift für Kristallographie - Crystalline Materials |d De Gruyter Oldenbourg |g 219/12(2004-12-01), 791-802 |x 2194-4946 |q 219:12<791 |1 2004 |2 219 |o zkri | ||
| 900 | 7 | |b CC0 |u http://creativecommons.org/publicdomain/zero/1.0 |2 nationallicence | |
| 898 | |a BK010053 |b XK010053 |c XK010000 | ||
| 949 | |B NATIONALLICENCE |F NATIONALLICENCE |b NL-gruyter | ||