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Acta Cryst. (2014). E70, m18-m19  [ doi:10.1107/S1600536813032169 ]

Di­aqua­bis­(2-ethyl-5-methyl­imidazole-4-sulfonato-[kappa]2N3,O)nickel(II) dihydrate

A. P. Purdy and R. J. Butcher


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Alert level B PLAT230_ALERT_2_B Hirshfeld Test Diff for S1 -- O3 .. 7.1 su
Alert level C PLAT213_ALERT_2_C Atom Ni has ADP max/min Ratio ..... 3.2 oblate PLAT480_ALERT_4_C Long H...A H-Bond Reported H2W1 .. S1 .. 2.92 Ang. PLAT906_ALERT_3_C Large K value in the Analysis of Variance ...... 3.941 Check PLAT911_ALERT_3_C Missing # FCF Refl Between THmin & STh/L= 0.600 4 PLAT913_ALERT_3_C Missing # of Very Strong Reflections in FCF .... 1 PLAT934_ALERT_3_C Number of (Iobs-Icalc)/SigmaW > 10 Outliers .... 1 Check PLAT975_ALERT_2_C Positive Residual Density at 0.64A from O3 . 0.79 eA-3 PLAT975_ALERT_2_C Positive Residual Density at 0.68A from O1 . 0.43 eA-3
Alert level G PLAT002_ALERT_2_G Number of Distance or Angle Restraints on AtSite 6 Note PLAT003_ALERT_2_G Number of Uiso or Uij Restrained non-H Atoms ... 7 PLAT005_ALERT_5_G No _iucr_refine_instructions_details in the CIF Please Do ! PLAT007_ALERT_5_G Number of Unrefined Donor-H Atoms .............. 1 Why ? PLAT128_ALERT_4_G Alternate Setting for Input Space-Group P21/a P21/c Note PLAT710_ALERT_4_G Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 8 Do ! O1 -NI -O1 -S1 89.00 6.00 3.666 1.555 1.555 1.555 PLAT710_ALERT_4_G Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 9 Do ! N1 -NI -N1 -C4 81.00 8.00 3.666 1.555 1.555 1.555 PLAT710_ALERT_4_G Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 14 Do ! N1 -NI -N1 -C1 -102.00 8.00 3.666 1.555 1.555 1.555 PLAT720_ALERT_4_G Number of Unusual/Non-Standard Labels .......... 4 PLAT860_ALERT_3_G Number of Least-Squares Restraints ............. 48 Note PLAT912_ALERT_4_G Missing # of FCF Reflections Above STh/L= 0.600 30
0 ALERT level A = Most likely a serious problem - resolve or explain 1 ALERT level B = A potentially serious problem, consider carefully 8 ALERT level C = Check. Ensure it is not caused by an omission or oversight 11 ALERT level G = General information/check it is not something unexpected 0 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 6 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 7 ALERT type 4 Improvement, methodology, query or suggestion 2 ALERT type 5 Informative message, check

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