案例来源：案例来源：Dalton Trans. 2023, 52, 13146–13153. DOI[1]: 10.1039/d3dt02460a. | | The experimental should include information on the hydrogen atom treatment, any restraints or constraints used and any twinning present. Answer: The information on the hydrogen atom treatment, restraints and constraints used in the refinement of all the structures have been added to the experimental section in the revised manuscript. | 实验应包括有关氢原子处理、使用的任何限制或约束以及存在的任何孪晶的信息。 答复：所有结构中关氢原子处理、精修中使用的任何限制或约束已添加到修改手稿的实验部分。 |
添加的内容如下（或查看论文支持信息）： Refinement of 2262742: The data were truncatedby 0.84 angstrom due to the I/sigma drops below 2 at about 2theta = 50 (ca. 0.84 Å). No significant disorderfound in this structure. The hydrogen atom (H2) on the nitrogen atom (N2) ofamine group was located by difference Fourier syntheses and was refined freely.All of the other hydrogen atoms were placed at the calculated positions andwere refined as riding model. The isotropic Uvalue of hydrogen atoms (Uiso)were refined as: Uiso(N−H)= 1.2 Ueq(N), Uiso(Csp2−H) = 1.2Ueq(Csp2), Uiso(Csp3−H) = 1.2Ueq(C), and Uiso(CH3) = 1.2 Ueq(C). The residual electrondensities were of no chemical significance. Refinement of 2262744: The data were truncatedby 0.93 angstrom due to the I/sigma drops below 2 at about 2theta = 45 (ca. 0.93 Å). The linker fragment [C(CH3)C(CH3)2,labeled as C13, C14, C15, C16, and C17) between two nitrogen atoms of the imineligand were refined as two-components-disorder (C13~C17 and C13A~C17A) over twosites with occupancies 0.892:0.108, as well as the hydrogen atoms on thenitrogen atom of amine group. The methyl groups in one isopropyl of the twodiisopropylphenyl (dipp) group were refined as two-components-disorder (C8~C9/C8A~C9Aand C28~C29/C28A~C29A) over two sites with occupancies 0.542:0.458 and0.412:0.588, respectively. The methylene and one chloride atom of the freesolvent dichloromethane were refined as two-components-disorder (C30, Cl3 andC30A, Cl3A) over two sites with occupancies 0.646:0.354. The hydrogen atoms on thenitrogen atom of amine group cannot be located by difference Fourier synthesesdue to disorder, and thus were placed at the calculated positions and wererefined as riding model. The isotropic Uvalue of hydrogen atoms (Uiso)were refined as: Uiso(N−H)= 1.2 Ueq(N), Uiso(Csp2−H) = 1.2Ueq(Csp2), Uiso(Csp3−H) = 1.2Ueq(C), and Uiso(CH3) = 1.2 Ueq(C). Necessaryrestraints/constraints (SADI, DFIX, FLAT, RIGU and SIMU) were applied toprevent deformation of the disordered fragments and maintain its anisotropicdisplacement parameters within a reasonable range. The residual electrondensities were of no chemical significance. Refinement of 2262745: The whole structure wason mirror plane leading to a special disorder of the entire ligand acrosssymmetry element wit occupancies of 0.5. The hydrogen atoms on the nitrogenatom of amine group cannot be located by difference Fourier syntheses due todisorder, and thus were placed at the calculated positions and were refined asriding model. The isotropic U valueof hydrogen atoms (Uiso)were refined as: Uiso(N−H)= 1.2 Ueq(N), Uiso(Csp2−H) = 1.2Ueq(Csp2), Uiso(Csp3−H) = 1.2Ueq(C), and Uiso(CH3) = 1.2 Ueq(C). Necessaryrestraints/constraints (DFIX, RIGU and SIMU) were applied to preventdeformation of the disordered fragments and maintain its anisotropicdisplacement parameters within a reasonable range. The residual electrondensities were of no chemical significance. 如需论文正文和支持信息文档，请从以下链接下载： （1） 链接：https://pan.quark.cn/s/4bdd271b5b1a 提取码：VvVW （2） 链接：https://pan.baidu.com/s/1wo5z6NuWdIjh5UgHeCAoAg 提取码：a55h | 声明：本文仅代表个人观点，笔者学识有限，资料整理过程中可能存在疏漏错误，请不吝指正。 |
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