案例來源：DOI：10.48550/arXiv.2306.14915

CCDC：2288419

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以下內(nèi)容來自上述文章的支撐文獻(xiàn)：

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Section S7. Single Crystal X-Ray Diffraction Analyses

General Procedure for Data Refinement.?All the processed data were solved by SHELXT[12]?intrinsic phasing?(結(jié)構(gòu)解析程序：SHELXT，解析方法：intrinsic phasing)?and the refinement was done by full-matrix least squares on F2 (SHELXL)[13]?(結(jié)構(gòu)精修程序：SHELXL，精修方法：最小二乘法)?in the Olex2 software[14]?(圖形用戶界面：Olex2). A solvent mask based on Platon SQUEEZE The SWAT correction was applied during the refinement for addressing the effect of diffusing solvent in the void.[15]?(孔隙中的擴(kuò)散溶劑使用Platon?SQUEEZE進(jìn)行遮掩，應(yīng)用SWAT校正)?The visualization of all the crystal structures was fulfilled by Olex2 as well?(晶體結(jié)構(gòu)可視化(即晶體結(jié)構(gòu)圖)由Olex2完成).

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Refinement Details for MOF-521-H.?Based on the intensity statistics of the whole dataset, the resolution was cut off to 0.80 ??(基于整個數(shù)據(jù)集的強(qiáng)度統(tǒng)計將分辨率截斷為0.80 ?), resulting in an Rint?value of 4.19%. All non-hydrogen atoms were refined anisotropically?(所有非氫原子各向異性精修)?while hydrogen atoms were placed in calculated positions.?(氫原子置于計算位置，即理論加氫)?Reflections that are affected by the beamstop or having (Iobs-Icalc)/σ > 10 were omitted.?(精修中忽略受光束擋板影響或具有(Iobs-Icalc)/σ > 10的離群衍射點)?Positional disorder was found on the peripheral phenyl rings of the BTB linker due to their rotational flexibility and therefore the carbons of the two configurations were fixed with 0.5 occupancy.?(由于BTB連接體外圍苯環(huán)的旋轉(zhuǎn)靈活性致使其存在位置無序，因此兩種構(gòu)型碳占有率固定為0.5)?The μ2-OH was found to have a hydrogen bonding with a solvent oxygen (O4) contributed by either water or DMF but the identity cannot be determined confidently.?(發(fā)現(xiàn)μ2-OH與水或DMF提供的溶劑氧(O4)存在氫鍵，但其識別無法確定)?The occupancy and Ueq?of O4 were refined to 0.47(2) and 0.084(6), respectively.?(O4的占有率和溫度因子分別精修為0.47(2)和0.084(6))?DFIX was used to stabilize the refinement of the O?H bond in μ2-OH.?(使用DFIX指令以穩(wěn)定μ2-OH中O?H鍵的精修)?The electron density in the void space cannot be well resolved, indicating the disorder of the arrangement of the solvent.?(孔隙空間中電子密度無法良好解析，表明溶劑排列無序)?SWAT correction was applied with the g factor refined to 1.248 and the U factor refined to 4.015.?(應(yīng)用SWAT校正，g因子精修為1.248，U因子精修為4.015)?The final weighing scheme was refined and the a, b parameters are converged to 0.133 and 0, respectively.?(精修最終權(quán)重方案，a和b參數(shù)分別收斂為0.133和0)?The MOF-521-H crystal measured was an inversion twin with a twin law [-1 0 0, 0 -1 0, 0 0 -1] and its Flack parameter was refined to 0.33(10).?(測得的MOF-521-H是一個具有孿晶法則[-1 0 0, 0 -1 0, 0 0 -1]的倒反孿晶，其Flack參數(shù)精修為0.33(10))

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其他數(shù)據(jù)的描述類似，感興趣可以查看論文原文。