[Open access]

[Contents scheme]

Acta Cryst. (2013). E69, m196
[ doi:10.1107/S1600536813006314 ]

Diaquabis[bis(pyrazin-2-yl) sulfide-[kappa]N4]bis(thiocyanato-[kappa]N)iron(II) monohydrate

S. Wöhlert, I. Jess and C. Näther


Key indicators

checkCIF/PLATON results

No syntax errors found




Alert level B PLAT220_ALERT_2_B Large Non-Solvent C Ueq(max)/Ueq(min) ... 5.9 Ratio PLAT220_ALERT_2_B Large Non-Solvent N Ueq(max)/Ueq(min) ... 4.6 Ratio PLAT241_ALERT_2_B Check High Ueq as Compared to Neighbors for C22
Alert level C PLAT213_ALERT_2_C Atom N21 has ADP max/min Ratio ..... 4.0 prola PLAT213_ALERT_2_C Atom C22 has ADP max/min Ratio ..... 3.9 prola PLAT222_ALERT_3_C Large Non-Solvent H Uiso(max)/Uiso(min) .. 5.5 Ratio PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for N21 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C21 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C23 PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor .... 3.4 PLAT906_ALERT_3_C Large K value in the Analysis of Variance ...... 2.819 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 7 PLAT913_ALERT_3_C Missing # of Very Strong Reflections in FCF .... 4
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 ............ 3 PLAT083_ALERT_2_G SHELXL Second Parameter in WGHT Unusually Large. 5.10 PLAT720_ALERT_4_G Number of Unusual/Non-Standard Labels .......... 3
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 4 ALERT level G = General information/check it is not something unexpected 0 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 10 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 1 ALERT type 4 Improvement, methodology, query or suggestion 2 ALERT type 5 Informative message, check

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