文章中关于晶体测试解析与精修的描述示例7

案例来源：DOI：10.48550/arXiv.2306.14915

CCDC：2288419

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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 (结构解析程序：SHELXT，解析方法：intrinsic phasing) and the refinement was done by full-matrix least squares on F2 (SHELXL)[13] (结构精修程序：SHELXL，精修方法：最小二乘法) in the Olex2 software[14] (图形用户界面：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] (孔隙中的扩散溶剂使用Platon SQUEEZE进行遮掩，应用SWAT校正) The visualization of all the crystal structures was fulfilled by Olex2 as well (晶体结构可视化(即晶体结构图)由Olex2完成).

Refinement Details for MOF-521-H. Based on the intensity statistics of the whole dataset, the resolution was cut off to 0.80 Å (基于整个数据集的强度统计将分辨率截断为0.80 Å), resulting in an Rint value of 4.19%. All non-hydrogen atoms were refined anisotropically (所有非氢原子各向异性精修) while hydrogen atoms were placed in calculated positions. (氢原子置于计算位置，即理论加氢) Reflections that are affected by the beamstop or having (Iobs-Icalc)/σ > 10 were omitted. (精修中忽略受光束挡板影响或具有(Iobs-Icalc)/σ > 10的离群衍射点) 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连接体外围苯环的旋转灵活性致使其存在位置无序，因此两种构型碳占有率固定为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. (发现μ2-OH与水或DMF提供的溶剂氧(O4)存在氢键，但其识别无法确定) The occupancy and Ueq of O4 were refined to 0.47(2) and 0.084(6), respectively. (O4的占有率和温度因子分别精修为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指令以稳定μ2-OH中O−H键的精修) The electron density in the void space cannot be well resolved, indicating the disorder of the arrangement of the solvent. (孔隙空间中电子密度无法良好解析，表明溶剂排列无序) SWAT correction was applied with the g factor refined to 1.248 and the U factor refined to 4.015. (应用SWAT校正，g因子精修为1.248，U因子精修为4.015) The final weighing scheme was refined and the a, b parameters are converged to 0.133 and 0, respectively. (精修最终权重方案，a和b参数分别收敛为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). (测得的MOF-521-H是一个具有孪晶法则[-1 0 0, 0 -1 0, 0 0 -1]的倒反孪晶，其Flack参数精修为0.33(10))

其他数据的描述类似，感兴趣可以查看论文原文。