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Energetic study of the disordered solvent in the crystal structure of an isoxazole derivative

机译:异恶唑衍生物晶体结构中无序溶剂的能量研究

摘要

An error in printing is reported. In the paper by Pani et al. [Acta Cryst. (1998), B54, 872-876] the value of [Delta][rho]max is given incorrectly in the last sentence on page 874. The sentence should read `In the last difference Fourier map, the highest [Delta][rho] values were found near the Cl atoms ([Delta][rho]max +0.32 e Å-3); the final reliability indexes were R1 = 0.072 over 1762 Fo > 4[sigma](Fo) and wR2 = 0.228 on 4029 Fo2 for 245 refined parameters, with a goodness-of-fit of 0.96.'
机译:报告打印错误。在Pani等人的论文中。 [Acta Cryst。 (1998),B54,872-876]在第874页的最后一句中错误地给出了Δρmax的值。该句子应显示为“在最后的差分傅立叶图中,最高Δρ在Cl原子附近发现了[]值(Δρmax + 0.32eÅ-3);对于245个精炼参数,最终可靠性指标为1762 Fo>4σ(Fo)时R1 = 0.072,而4029 Fo2上wR2 = 0.228,拟合优度为0.96。

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