Electrostatic molecular interaction from X-ray diffraction data. II. Test on theoretical pyrazine data
نویسندگان
چکیده
منابع مشابه
X-ray Diffraction Data Collection
“point” and “area” (originally film) detectors. The first X-ray diffraction experiment by Friedrich and Knipping [1] used film, but within the same year Bragg was using an ionization chamber mounted on a rotating arm [2]. The advantage of Bragg's X-ray detector was that it defined precisely the angle of the diffracted rays and, in general, gave more accurate intensity measurements. The advantag...
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für Naturforschung in cooperation with the Max Planck Society for the Advancement of Science under a Creative Commons Attribution 4.0 International License. Dieses Werk wurde im Jahr 2013 vom Verlag Zeitschrift für Naturforschung in Zusammenarbeit mit der Max-Planck-Gesellschaft zur Förderung der Wissenschaften e.V. digitalisiert und unter folgender Lizenz veröffentlicht: Creative Commons Namen...
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Lack of physical constraints in the purely mathematical multipole refinement model can lead to basis set oÕerlap errors in the evaluation of static molecular properties from X-ray diffraction data. For the molecular dipole moment, the error is large for several of the crystals tested in this study: DL-histidine, DL-proline, p-nitroaniline and p-amino-p-nitrobiphenyl. Two restricted models are t...
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ژورنال
عنوان ژورنال: Acta Crystallographica Section A Foundations of Crystallography
سال: 1983
ISSN: 0108-7673
DOI: 10.1107/s0108767383000021