Resolved crystal structure CCDC 2226587 reported to J. Mol. Struct. 1284 (2023) 135362 in space group P21/n

Contribution M. Lutz, J. Mol. Struct. 1284 (2023) 135362 has reported crystal structural determination of zinc(II) bis((1R,2R)-1,2-diaminocyclohexane) dinitrate (CCDC 2226587) solved in noncentrosymmetric P21 space group. The ADDSYM test assumes a centrosymmetric P21/n space group (<strong>Figure 1</strong>.) Consider the original 2226587.cif of work M. Lutz, J. Mol. Struct. 1284 (2023) 135362. Its checkcif according to [https://checkcif.iucr.org/] indicates PLAT111_ALERT_2_G: ADDSYM Detects New (Pseudo) Centre of Symmetry, showing 85 %Fit (see 2226587_P21_checkcif.pdf.) The issue has not been addressed by the author of paper J. Mol. Struct. 1284 (2023) 135362. The author of the current contribution, who is also co-author of work B. Ivanova, M. Spiteller, J. Mol. Struct. 1248 (2022) 131488, cited by the author of work J. Mol. Struct. 1284 (2023) 135362, resolved the structure (CCDC 2226587; 2226587.cif,) using only the data on 2226587.cif into suggested P21/n space group (2226587_P21-n.cif); thus, lacking discrepancy with the ADDSYM test (<strong>Figures 2</strong> and <strong>3</strong>.) Consider 2226587_P21-n_res.txt, 2226587_P21-n.cif, and 2226587_P21-n_lst.txt files. Description of files: 2226587.cif (Deposited to Cambridge crystallographic database [https://www.ccdc.cam.ac.uk/] structural solution of zinc(II) bis((1R,2R)-1,2-diaminocyclohexane) dinitrate (CCDC 2226587) as reported to M. Lutz, J. Mol. Struct. 1284 (2023) 135362). 2226587_P21_checkcif (Checkcif data on structural solution of zinc(II) bis((1R,2R)-1,2-diaminocyclohexane) dinitrate (CCDC 2226587) as reported to M. Lutz, J. Mol. Struct. 1284 (2023) 135362.) 2226587_P21-n.cif (<em>Crystallographic</em> information <em>file of </em>zinc(II) bis((1R,2R)-1,2-diaminocyclohexane) dinitrate resolved into P21/n space group by the author of the current contribution.) 2226587_P21-n_res.txt (SHELX res file <em>of </em>zinc(II) bis((1R,2R)-1,2-diaminocyclohexane) dinitrate resolved into P21/n space group by the author of the current contribution; There remains unresolved: Q1 1 0.4226 0.5026 0.4999 11.00000 0.05 8.23.) 2226587_P21-n_lst.txt (SHELX lst file <em>of </em>zinc(II) bis((1R,2R)-1,2-diaminocyclohexane) dinitrate resolved into P21/n space group by the author of the current contribution.)M. Lutz等人在《Journal of Molecular Structure》1284卷(2023年)第135362号文章中报道了二硝酸二((1R,2R)-1,2-二氨基环己烷)合锌(II)的晶体结构解析结果（剑桥晶体数据库(CCDC)编号2226587），初始解析采用非中心对称的P21空间群。ADDSYM测试默认采用中心对称的P21/n空间群（见图1）。查阅该文献的原始2226587.cif文件，通过国际晶体学联合会(checkcif.iucr.org)提供的checkCIF工具进行检验，结果显示PLAT111_ALERT_2_G警报：ADDSYM检测到新的（准）对称中心，拟合度为85%（详见2226587_P21_checkcif.pdf）。该问题未被《Journal of Molecular Structure》1284卷(2023)第135362号文章的作者解决。本数据集的作者同时也是文献B. Ivanova、M. Spiteller发表于《Journal of Molecular Structure》1248卷(2022)第131488号文章的共同作者，且该文献被《Journal of Molecular Structure》1284卷(2023)第135362号文章的作者引用。本数据集作者仅基于2226587.cif中的数据，将CCDC编号2226587的目标配合物结构重新解析为P21/n空间群，并生成了2226587_P21-n.cif文件；此解析结果与ADDSYM测试无矛盾（见图2、图3）。请查看以下文件：2226587_P21-n_res.txt、2226587_P21-n.cif及2226587_P21-n_lst.txt。文件说明如下：1. 2226587.cif：已提交至剑桥晶体数据库(CCDC, https://www.ccdc.cam.ac.uk/)的晶体学信息文件，对应M. Lutz等人发表于《Journal of Molecular Structure》1284卷(2023)第135362号文章中报道的二硝酸二((1R,2R)-1,2-二氨基环己烷)合锌(II)的初始结构解析结果。2. 2226587_P21_checkcif：针对M. Lutz等人发表于《Journal of Molecular Structure》1284卷(2023)第135362号文章中目标配合物结构解析结果的checkCIF检验数据文件。3. 2226587_P21-n.cif：本数据集作者将二硝酸二((1R,2R)-1,2-二氨基环己烷)合锌(II)重新解析为P21/n空间群后生成的晶体学信息文件。4. 2226587_P21-n_res.txt：本数据集作者将目标配合物重新解析为P21/n空间群后生成的SHELX res格式结果文件，其中仍存在未完全解析的原子：Q1 1 0.4226 0.5026 0.4999 11.00000 0.05 8.23。5. 2226587_P21-n_lst.txt：本数据集作者将目标配合物重新解析为P21/n空间群后生成的SHELX lst格式日志文件。