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审稿意见： it wouldbe helpful if additional information on the crystal structure processing wasprovided in the supplementary information. For example, that two of thestructures were pseudomerohedral twins, plus any constraints and restraintsreported. 类似的还有： The reasons for using the restraints andconstraints should be given. 这些审稿意见主要就是让作者把晶体结构解析和精修过程中的特殊情况（如孪晶等）、添加的约束和限制等进行说明解释，并以文字的形式写入CIF中适当位置或者论文的适当位置（通常在支持信息部分）。 案例来源：Nat. Commun. 2023, 14, 2968. DOI：10.1038/s41467-023-38606-2 以下内容摘自支持信息（右侧中文部分为编者根据自身理解添加） | For compound 5: Alert level B PLAT090_ALERT_3_B Poor Data / Parameter Ratio (Zmax > 18) ........ 5.54 Note Response: A large number of parameters are increased due to large number of disordered groups in the structure, resulting in a decrease in the data/parameter ratio. | | Refinement of 2: All the fluorine atoms of CF3 groups on tetra(3,5-trifluoromethylphenyl)boron anion were refined as disorder on two sites with occupancies of 0.437:0.563 (F1~F2:F1A~F3A), 0.681:0.319 (F4~F6:F4A~F6A), 0.256:0.744 (F7~F9:F7A~F9A), 0.167:0.833 (F10~F12:F10A~F12A), 0.822:0.178 (F13~F15:F13A~F15A), 0.604:0.396 (F16~F18:F16A~F18A), 0.876:0.124 (F19~F21:F19A~F21A), 0.682:0.318 (F22~F24:F22A~F24A), respectively. Some C-F bond lengths and F···F distances in same CF3 group were restrained to be equal with an effective standard deviation 0.02 by applying the following SHELXL SADI instruction: | 四(3,5-三氟甲基苯基)硼阴离子上的三氟甲基的所有氟原子均精修为二组分无序，F···F距离在0.02的标准偏差范围内限制为相同 | SADI 0.02 F5 C43 F5A C43 SADI 0.02 F4 C43 F4A C43 SADI 0.02 F6 C43 F6A C43 SADI 0.02 F14A F13A F15A F13A F15A F14A SADI 0.02 F18A F16A F17A F16A F18A F17A | | All the fluorine atoms closer than 3.8 Å were restrained with effective standard deviation 0.01 to have the same Uij components by applying the following SHELXL SIMU instruction: | 相距3.8 Å内的所有氟原子用SIMU指令限制使其在0.01标准偏差范围内具有相同的Uij分量 | | | Some fluorine atoms were restrained with effective standard deviation 0.005 so that their Uij components approximate to isotropic behavior by applying the following SHELXL ISOR instruction: | 一些氟原子使用ISOR指令限制使其Uij分量在0.005标准偏差范围内近似各向同性 | ISOR 0.005 0.01 F24A F24 F23A F23 F22A F22 | | The above SHELXL restraints were applied to make the refinement stable and the geometry of CF3 groups chemically reasonable. | 以上所有SHELXL限制的应用是为了使精修稳定以及使三氟甲基化学上合理 |
论文中其他数据的描述类似，感兴趣可以查看原论文。 另外也可以将其作为一个大体的模板参考。
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