Net intensities: Accuracy improvement through a Bayesian perspective on the measuring strategy and their persistent lack of precision. An illustration

被引:4
作者
Lenstra, ATH
Bracke, B
van Dijk, B
Maes, S
Vanhulle, C
Desseyn, HO
机构
[1] Univ Instelling Antwerp, Dept Struct Chem, B-2610 Wilrijk, Belgium
[2] Univ Antwerp, RUCA, Lab Anorgan Scheikunde, B-2020 Antwerp, Belgium
来源
ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE | 1998年 / 54卷
关键词
D O I
10.1107/S0108768198004637
中图分类号
O6 [化学];
学科分类号
0703 ;
摘要
2,3-Diketopiperazine (2,3-piperazinedione), C4H6N2O2, crystallizes in the monoclinic space group P2(1)/c with a = 5.941 (3), b = 10.080 (3), c = 8.282 (2) Angstrom, beta = 95.57 (3)degrees, V = 493.4 (5) Angstrom(3), Z = 4, D-x = 1.536 Mg m(-3) and M-r = 114.1. The six-membered ring adopts a skew-boat conformation with Q = 0.467 (3) Angstrom, theta = 64.6(3)degrees and phi = 269.8 (4)degrees. The C-2 symmetry, which typifies the free molecule, is broken by the formation of two intermolecular N-H O bonds involving only one of the C=O groups of the 2,3-diketopiperazine molecule. The intensity data typical for a time series are summarized in traditional statistics by B = sigma(2)(B) = Sigma B-i and R = sigma(2)(R) = CR,, where B is the background and R the raw intensity. Exploitation of the same data using Bayesian methodology leads to similar values for B and R, but the variances for these signals are significantly smaller. This reduction in variance is dictated by the length N of the time series. With 25 observations in each hkl time series we arrive at variances that are 25% of their classical values. So, a measuring strategy in which a single similar to 2% of the maximum Bragg intensity found at lambda 0.71 Angstrom.
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页码:851 / 858
页数:8
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