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Acta Cryst. (2013). E69, m286-m287
[ doi:10.1107/S1600536813010696 ]

[mu]3-Methoxido-[kappa]3O:O:O-tris([mu]-L-p-tyrosinato-[kappa]3N,O:O)tris(L-p-tyrosinato-[kappa]2N,O)trinickel(II,III) methanol tetrasolvate

W. Tapala, T. J. Prior and A. Rujiwatra


Key indicators

checkCIF/PLATON results

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Alert level A PLAT602_ALERT_2_A VERY LARGE Solvent Accessible VOID(S) in Structure !
Author Response: The structure contains large regions in which the solvent is not crystallographically determined (around 39% by volume). The electron density in this reagion was modelled using the SQUEEZE routine.

Alert level B PLAT934_ALERT_3_B Number of (Iobs-Icalc)/SigmaW .gt. 10 Outliers . 1
Alert level C PLAT094_ALERT_2_C Ratio of Maximum / Minimum Residual Density .... 2.19
Author Response: The SQUEEZE routine is an imperfect way of dealing with disordered solvent. This alert is a consequence of unmodelled electron density.
PLAT202_ALERT_3_C Isotropic non-H Atoms in Anion/Solvent .........          8      
Author Response: Some of the methanol was located in positions where it forms hydrogen bonds to the clusters. These molecules were located with moderate precision and it was not physically meaningful to model them using anisotropic displacement parameters. Similarly, hydrogen atoms were not added to these molecules.
PLAT230_ALERT_2_C Hirshfeld Test Diff for    C35    --  C36     ..        5.7 su   
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        C43     
PLAT309_ALERT_2_C Single Bonded Oxygen (C-O .GT. 1.3 Ang) ........        O2M     
Author Response: Some of the methanol was located in positions where it forms hydrogen bonds to the clusters. These molecules were located with moderate precision and it was not physically meaningful to model them using anisotropic displacement parameters. Similarly, hydrogen atoms were not added to these molecules.
PLAT309_ALERT_2_C Single Bonded Oxygen (C-O .GT. 1.3 Ang) ........        O3M     
Author Response: Some of the methanol was located in positions where it forms hydrogen bonds to the clusters. These molecules were located with moderate precision and it was not physically meaningful to model them using anisotropic displacement parameters. Similarly, hydrogen atoms were not added to these molecules.
PLAT309_ALERT_2_C Single Bonded Oxygen (C-O .GT. 1.3 Ang) ........        O4M     
Author Response: Some of the methanol was located in positions where it forms hydrogen bonds to the clusters. These molecules were located with moderate precision and it was not physically meaningful to model them using anisotropic displacement parameters. Similarly, hydrogen atoms were not added to these molecules.
PLAT309_ALERT_2_C Single Bonded Oxygen (C-O .GT. 1.3 Ang) ........        O5M     
Author Response: Some of the methanol was located in positions where it forms hydrogen bonds to the clusters. These molecules were located with moderate precision and it was not physically meaningful to model them using anisotropic displacement parameters. Similarly, hydrogen atoms were not added to these molecules.
PLAT420_ALERT_2_C D-H Without Acceptor       N2     -   H2A    ...          ?      
Author Response: This is entirely reasonable in chemical terms. The NH2 groups coordinate to the metal cations. Some of the hydrogen atoms attached to the nitrogen do not form hydrogen bonds.
PLAT420_ALERT_2_C D-H Without Acceptor       N2     -   H2B    ...          ?      
Author Response: This is entirely reasonable in chemical terms. The NH2 groups coordinate to the metal cations. Some of the hydrogen atoms attached to the nitrogen do not form hydrogen bonds.
PLAT420_ALERT_2_C D-H Without Acceptor       N3     -   H3D    ...          ?      
Author Response: This is entirely reasonable in chemical terms. The NH2 groups coordinate to the metal cations. Some of the hydrogen atoms attached to the nitrogen do not form hydrogen bonds.
PLAT420_ALERT_2_C D-H Without Acceptor       N4     -   H4A    ...          ?      
Author Response: This is entirely reasonable in chemical terms. The NH2 groups coordinate to the metal cations. Some of the hydrogen atoms attached to the nitrogen do not form hydrogen bonds.
PLAT420_ALERT_2_C D-H Without Acceptor       N5     -   H5B    ...          ?      
Author Response: This is entirely reasonable in chemical terms. The NH2 groups coordinate to the metal cations. Some of the hydrogen atoms attached to the nitrogen do not form hydrogen bonds.
PLAT420_ALERT_2_C D-H Without Acceptor       N6     -   H6B    ...          ?      
Author Response: This is entirely reasonable in chemical terms. The NH2 groups coordinate to the metal cations. Some of the hydrogen atoms attached to the nitrogen do not form hydrogen bonds.
PLAT420_ALERT_2_C D-H Without Acceptor       N6     -   H6C    ...          ?      
Author Response: This is entirely reasonable in chemical terms. The NH2 groups coordinate to the metal cations. Some of the hydrogen atoms attached to the nitrogen do not form hydrogen bonds.
PLAT910_ALERT_3_C Missing # of FCF Reflections Below Th(Min) .....          1      
PLAT913_ALERT_3_C Missing # of Very Strong Reflections in FCF ....          1      

Alert level G PLAT005_ALERT_5_G No _iucr_refine_instructions_details in the CIF ? PLAT007_ALERT_5_G Note: Number of Unrefined D-H Atoms ............ 18 PLAT033_ALERT_4_G Flack x Value Deviates .gt. 2*sigma from Zero .. 0.023 PLAT232_ALERT_2_G Hirshfeld Test Diff (M-X) Ni3 -- N5 .. 5.2 su PLAT344_ALERT_2_G Check sp? Angle Range in Solvent/Ion for ... C2M PLAT344_ALERT_2_G Check sp? Angle Range in Solvent/Ion for ... C3M PLAT344_ALERT_2_G Check sp? Angle Range in Solvent/Ion for ... C4M PLAT344_ALERT_2_G Check sp? Angle Range in Solvent/Ion for ... C5M PLAT720_ALERT_4_G Number of Unusual/Non-Standard Labels .......... 3 PLAT791_ALERT_4_G Note: The Model has Chirality at C2 (Verify) S PLAT791_ALERT_4_G Note: The Model has Chirality at C11 (Verify) S PLAT791_ALERT_4_G Note: The Model has Chirality at C20 (Verify) S PLAT791_ALERT_4_G Note: The Model has Chirality at C29 (Verify) S PLAT791_ALERT_4_G Note: The Model has Chirality at C38 (Verify) S PLAT791_ALERT_4_G Note: The Model has Chirality at C47 (Verify) S PLAT961_ALERT_5_G Dataset Contains no Negative Intensities ....... !
1 ALERT level A = Most likely a serious problem - resolve or explain 1 ALERT level B = A potentially serious problem, consider carefully 17 ALERT level C = Check. Ensure it is not caused by an omission or oversight 16 ALERT level G = General information/check it is not something unexpected 0 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 20 ALERT type 2 Indicator that the structure model may be wrong or deficient 4 ALERT type 3 Indicator that the structure quality may be low 8 ALERT type 4 Improvement, methodology, query or suggestion 3 ALERT type 5 Informative message, check

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