Least-squares refinements of crystal structures: leverage analysis and the effects of truncating data
The treatment of weak intensities in the least-squares refinement of crystal structures is a quite controver-sial subject. According to the predominant opinion, all of the collected intensities should be used in the structure refinement process. Sometimes, however, the omission of the weakest data s...
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| Published in | Zeitschrift für Kristallographie. Crystalline materials Vol. 217; no. 3; pp. 103 - 108 |
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| Main Author | |
| Format | Journal Article |
| Language | English |
| Published |
De Gruyter Oldenbourg
01.03.2002
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| Online Access | Get full text |
| ISSN | 2194-4946 2196-7105 |
| DOI | 10.1524/zkri.217.3.103.20651 |
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| Summary: | The treatment of weak intensities in the least-squares refinement of crystal structures is a quite controver-sial subject. According to the predominant opinion, all of the collected intensities should be used in the structure refinement process. Sometimes, however, the omission of the weakest data seems to be not influent, and sometimes it can even improve the refinement results. In the present work the effects of selectively excluding reflection with low
) ratio from both |
| and
least-squares refinements are examined for Trimethopin-Sulfametoxypyridazine 1:1 and N′-(4-methoxyphenyl)-N-phenyl-N-oxyformamidinium. An interpretation of some observed features of the results of the least-squares refinements by means of the leverage analysis is proposed. |
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| ISSN: | 2194-4946 2196-7105 |
| DOI: | 10.1524/zkri.217.3.103.20651 |