《Table 1 Crystal data and structure refinement for MOF 1 and 2》
本系列图表出处文件名:随高清版一同展现
《两个基于Cd(Ⅱ)金属有机骨架化合物在金属离子和有机分子发光传感中的应用(英文)》
*R1=∑||Fo|-|Fc||/∑|Fo|;wR2=[∑w(Fo2-Fc2)2/∑wFo4]1/2
Single crystals of MOF 1 and 2 was collected on a Bruker SMART APEX CCD diffractometer using graphite monochromated Mo Kαradiation(λ=0.071 073nm)at 296 K.Structure solutions were solved by direct methods and the non-hydrogen atoms were located from the trial structures and then refined anisotropically withSHELXTLusingfull-matrixleast-squares procedures based on F2values[17].The hydrogen atom positions were fixed geometrically at calculated distances and allowed to ride on the parent atoms.During the refinement of MOF 1,the 4-vinylpyridine and hexyloxy groups(C18-C24,N2/C18′-C24′,N2′and C32-C36/C32′-C36′atoms)were found to be disordered between two positions,the resulting SOFs(site of occupancies)of these groups were refined to be 0.65/0.35 and 0.5/0.5,respectively.And some needed restraints(DFIX,SADI and SIMU)were applied to ensure a reasonable refinement of this disorder model.Two level A alerts were reported in CheckCIF report,both of which majorly reflect the disorder nature of this structure.The corresponding responses have been embedded into the final CIF file.The crystal and refined data are collected in Table 1.Selective bond distances and angles are given in Table 2.
图表编号 | XD0043293700 严禁用于非法目的 |
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绘制时间 | 2019.01.10 |
作者 | 张春丽 |
绘制单位 | 宿州学院化学化工学院 |
更多格式 | 高清、无水印(增值服务) |