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SOFTWARE AND METHODS FOR PRECISE X-RAY-ANALYSISстатья
Информация о цитировании статьи получена из
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Web of Science
Статья опубликована в журнале из списка Web of Science и/или Scopus
Дата последнего поиска статьи во внешних источниках: 20 января 2016 г.
- Авторы: CHERNYSHEV VV, FETISOV GV, LAKTIONOV AV, MARKOV VT, NESTERENKO AP, ZHUKOV SG
- Журнал: Journal of Applied Crystallography
- Том: 25
- Год издания: 1992
- Издательство: Blackwell Publishing Inc.
- Местоположение издательства: United Kingdom
- Первая страница: 451
- Последняя страница: 454
- DOI: 10.1107/S0021889891014243
- Аннотация: The software package PPXA (programs for precise X-ray analysis) is described, which provides crystallographers with increased precision and reliability of the results of X-ray analysis. The package includes programs for: testing the quality of an automatic four-circle X-ray diffractometer before X-ray experiments; optimization of X-ray diffraction experiments; preliminary processing of experimental data; precise structure analysis up to electron density distribution. The programs for diffractometer testing allow the experimenter to check the stability and precision of the instrument, the homogeneity of the X-ray beam and the detector sensitivity. The programs for preliminary data processing include: corrections for absorption, taking into account the intensity distribution in the X-ray beam cross section; correction or elimination of the simultaneous reflection effect; background subtraction, correcting the effects of the scan-interval cut-off; correction for thermal diffuse scattering (TDS) for crystals in cases of both known and unknown elasticity constants. The programs for precise crystal structure refinement include options for the determination of primary- and secondary-extinction parameters, atomic coordinates, thermal-vibration parameters in harmonic and anharmonic approximations, occupation of atomic positions, atom-core and valence-shell occupation parameters. The programs were written for a MicroVAX-II computer with a VAX/VMS operating system and designed to work with CAD-4 diffractometers and the SDP-Plus software package. A suitable dialogue with a menu system and detailed user's instructions are available.
- Добавил в систему: Чернышев Владимир Васильевич
Прикрепленные файлы
| № | Имя | Описание | Имя файла | Размер | Добавлен |
|---|---|---|---|---|---|
| 1. | Полный текст | gl0239.pdf | 1,0 МБ | 5 февраля 2015 [gv_fetisov] |