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

<p>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.</p> <p>The ADDSYM test assumes a centrosymmetric P21/n space group (<strong>Figure 1</strong>.)</p> <p>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.)</p> <p>The issue has not been addressed by the author of paper J. Mol. Struct. 1284 (2023) 135362.&nbsp;&nbsp; &nbsp;&nbsp;&nbsp;</p> <p>&nbsp;</p> <p>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>.)</p> <p>Consider 2226587_P21-n_res.txt, 2226587_P21-n.cif, and 2226587_P21-n_lst.txt files.</p> <p>&nbsp;</p> <p>&nbsp;</p> <p>Description of files:</p> <p>2226587.cif</p> <p>(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).</p> <p>&nbsp;</p> <p>2226587_P21_checkcif</p> <p>(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.)</p> <p>&nbsp;</p> <p>2226587_P21-n.cif</p> <p>(<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.)</p> <p>&nbsp;</p> <p>2226587_P21-n_res.txt</p> <p>(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&nbsp;&nbsp;&nbsp; 1&nbsp;&nbsp; 0.4226&nbsp; 0.5026&nbsp; 0.4999&nbsp; 11.00000&nbsp; 0.05&nbsp;&nbsp;&nbsp; 8.23.)</p> <p>&nbsp;</p> <p>2226587_P21-n_lst.txt</p> <p>(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.)</p> <p>&nbsp;</p>