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Acta Cryst. (2013). E69, m368-m369  [ doi:10.1107/S1600536813014992 ]

N,N,N,N',N',N'-Hexakis(2-hydroxyethyl)butane-1,4-diaminium bis(2-sulfanylidene-1,3-dithiole-4,5-dithiolato-[kappa]2S4,S5)zincate

X. Zhang, B. Xie, L. Zou, J. Wang and X. Lin


Key indicators

checkCIF/PLATON results

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Alert level B Crystal system given = triclinic PLAT420_ALERT_2_B D-H Without Acceptor >O4 - >H4 ... ?
Author Response: The hydrogen bond geometry invovling these atoms is given in the CIF.
PLAT420_ALERT_2_B D-H Without Acceptor      >O5     -  >H5     ...          ?      
Author Response: The hydrogen bond geometry invovling these atoms is given in the CIF.
PLAT420_ALERT_2_B D-H Without Acceptor      >O6     -  >H6     ...          ?      
Author Response: The hydrogen bond geometry invovling these atoms is given in the CIF.

Alert level C PLAT222_ALERT_3_C Large Non-Solvent H Uiso(max)/Uiso(min) .. 4.2 Ratio PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for C12 PLAT410_ALERT_2_C Short Intra H...H Contact H10B .. H12D .. 1.98 Ang. PLAT415_ALERT_2_C Short Inter D-H..H-X H2 .. H14C .. 2.10 Ang. PLAT480_ALERT_4_C Long H...A H-Bond Reported H6 .. S2 .. 2.92 Ang. PLAT910_ALERT_3_C Missing # of FCF Reflections Below Th(Min) ..... 1 PLAT911_ALERT_3_C Missing # FCF Refl Between THmin & STh/L= 0.600 104 PLAT975_ALERT_2_C Positive Residual Density at 0.45A from O6 . 0.46 eA-3 PLAT975_ALERT_2_C Positive Residual Density at 0.88A from O3 . 0.45 eA-3 PLAT976_ALERT_2_C Negative Residual Density at 0.96A from O3 . -0.49 eA-3 PLAT976_ALERT_2_C Negative Residual Density at 0.49A from O6' . -0.46 eA-3
Alert level G PLAT005_ALERT_5_G No _iucr_refine_instructions_details in the CIF ? PLAT007_ALERT_5_G Note: Number of Unrefined Donor-H Atoms ........ 9 PLAT230_ALERT_2_G Hirshfeld Test Diff for O6 -- C7 .. 6.0 su PLAT301_ALERT_3_G Note: Main Residue Disorder ................... 9 % PLAT720_ALERT_4_G Number of Unusual/Non-Standard Labels .......... 2 PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints ....... 4 PLAT912_ALERT_4_G Missing # of FCF Reflections Above STh/L= 0.600 986
0 ALERT level A = Most likely a serious problem - resolve or explain 3 ALERT level B = A potentially serious problem, consider carefully 11 ALERT level C = Check. Ensure it is not caused by an omission or oversight 7 ALERT level G = General information/check it is not something unexpected 0 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 11 ALERT type 2 Indicator that the structure model may be wrong or deficient 5 ALERT type 3 Indicator that the structure quality may be low 3 ALERT type 4 Improvement, methodology, query or suggestion 2 ALERT type 5 Informative message, check

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