[Open access]

[Contents scheme]

Acta Cryst. (2013). E69, m33
[ doi:10.1107/S1600536812049574 ]

Tris[4-(dimethylamino)pyridinium] hexakis(thiocyanato-[kappa]N)ferrate(III) monohydrate

S. Wöhlert, I. Jess and C. Näther


Key indicators

checkCIF/PLATON results

No syntax errors found




Alert level C PLAT230_ALERT_2_C Hirshfeld Test Diff for S3 -- C3 .. 5.1 su PLAT906_ALERT_3_C Large K value in the Analysis of Variance ...... 17.085 PLAT910_ALERT_3_C Missing # of FCF Reflections Below Th(Min) ..... 7 PLAT911_ALERT_3_C Missing # FCF Refl Between THmin & STh/L= 0.600 110 PLAT913_ALERT_3_C Missing # of Very Strong Reflections in FCF .... 12
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 ............ 5 PLAT042_ALERT_1_G Calc. and Reported MoietyFormula Strings Differ ? PLAT180_ALERT_4_G Check Cell Rounding: # of Values Ending with 0 = 6 PLAT232_ALERT_2_G Hirshfeld Test Diff (M-X) Fe1 -- N1 .. 5.3 su PLAT380_ALERT_4_G Check Incorrectly? Oriented X(sp2)-Methyl Moiety C17 PLAT720_ALERT_4_G Number of Unusual/Non-Standard Labels .......... 2 PLAT790_ALERT_4_G Centre of Gravity not Within Unit Cell: Resd. # 2 C7 H11 N2 PLAT794_ALERT_5_G Note: Tentative Bond Valency for Fe1 (III) 3.05 PLAT912_ALERT_4_G Missing # of FCF Reflections Above STh/L= 0.600 24
0 ALERT level A = Most likely a serious problem - resolve or explain 0 ALERT level B = A potentially serious problem, consider carefully 5 ALERT level C = Check. Ensure it is not caused by an omission or oversight 10 ALERT level G = General information/check it is not something unexpected 1 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 2 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 5 ALERT type 4 Improvement, methodology, query or suggestion 3 ALERT type 5 Informative message, check

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