Constrained Rietveld refinement of [β-1H1]decadeuteriodopamine deuteriobromide using powder neutron diffraction data
Constrained Rietveld refinement of [β-1H1]decadeuteriodopamine deuteriobromide using powder neutron diffraction data
复制标题
使用粉末中子衍射数据对 [β-1H1] 十氘多巴胺氘溴化物进行约束 Rietveld 精修
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发表时间：
1996
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影响因子：
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通讯作者：
W. David
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文献类型：
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作者：
N. Shankland;Steve W. Love;D. G. Watson;K. Knight;K. Shankland;W. David
本文用脉冲中子衍射数据对[β-1H_1]十氘碘多巴胺氘溴化物的室温晶体结构进行了修正。Rietveld精化涉及93个结构参数，收敛到拟合的χ2为1.99，具有5366个观测值和111个基本变量。符合系数Rwp= 2.47%，Rp= 2.74%，RI= 5.70%和RE= 1.75%表明与数据的拟合良好。在优化中使用松弛化学约束，以在最终结构上施加先前的化学意义。多巴胺阳离子与溴离子形成广泛的氢键，并且氢键几何形状被很好地定义。
The room-temperature crystal structure of [β-1H1]decadeuteriodopamine deuteriobromide has been refined using pulsed neutron diffraction data collected from a powder sample. A Rietveld refinement involving 93 structural parameters converged to give a χ2 of 1.99 for the fit, with 5366 observations and 111 basic variables. The agreement factors Rwp= 2.47%, Rp= 2.74%, RI= 5.70% and RE= 1.75% indicate an excellent fit to the data. Slack chemical constraints were used in the refinement to impose prior chemical sense on the final structure. The dopamine cation is extensively hydrogen bonded to bromide ions, and the hydrogen-bond geometries are well defined.