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 (Figure 1.)

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 (Figures 2 and 3.)

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

(Crystallographic information file of 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 of 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 of zinc(II) bis((1R,2R)-1,2-diaminocyclohexane) dinitrate resolved into P21/n space group by the author of the current contribution.)