[Open access]

[Contents scheme]

Acta Cryst. (2013). E69, o533
[ doi:10.1107/S1600536813006697 ]


P. Starha, I. Popa, Z. Dvorák and Z. Trávnícek

Key indicators

checkCIF/PLATON results

No syntax errors found

Alert level C PLAT094_ALERT_2_C Ratio of Maximum / Minimum Residual Density .... 2.05 PLAT230_ALERT_2_C Hirshfeld Test Diff for C18 -- C22 .. 5.2 su PLAT480_ALERT_4_C Long H...A H-Bond Reported H16C .. N6 .. 2.72 Ang. PLAT906_ALERT_3_C Large K value in the Analysis of Variance ...... 2.382 PLAT910_ALERT_3_C Missing # of FCF Reflections Below Th(Min) ..... 5 PLAT911_ALERT_3_C Missing # FCF Refl Between THmin & STh/L= 0.595 12 PLAT918_ALERT_3_C Reflection(s) # with I(obs) much smaller I(calc) 1 PLAT939_ALERT_3_C Large Value of Not (SHELXL) Weight Optimized S . 10.27
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 ............ 1 PLAT154_ALERT_1_G The su's on the Cell Angles are Equal .......... 0.00300 Deg. PLAT793_ALERT_4_G The Model has Chirality at C18 (Verify) .... S PLAT909_ALERT_3_G Percentage of Observed Data at Theta(Max) still 72 Perc. PLAT961_ALERT_5_G Dataset Contains no Negative Intensities ....... !
0 ALERT level A = Most likely a serious problem - resolve or explain 0 ALERT level B = A potentially serious problem, consider carefully 8 ALERT level C = Check. Ensure it is not caused by an omission or oversight 6 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 6 ALERT type 3 Indicator that the structure quality may be low 2 ALERT type 4 Improvement, methodology, query or suggestion 3 ALERT type 5 Informative message, check

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