[Open access]

[Contents scheme]

Acta Cryst. (2012). E68, o2646
[ doi:10.1107/S1600536812034253 ]


A. D. Khalaji, K. Fejfarová and M. Dusek

Key indicators

checkCIF/PLATON results

No syntax errors found

Alert level B THETM01_ALERT_3_B The value of sine(theta_max)/wavelength is less than 0.575 Calculated sin(theta_max)/wavelength = 0.5680
Author Response: The diffractometer Gemini used for the data collection has two X-ray tubes, Mo and Cu. The collimator of Mo tube limits the maximal theta angle of CCD detector and the required resolution cannot be easily achieved with Cu radiation. In order to achieve resolution 0.83 instead of 0.85, several hundreds of frames would be added to the experiment or we would need to measure with removed Mo collimator; the first way is not efficient, the second one is unsafe. Because the sample was weakly diffracting and the obtained resolution is not very far of the requirement we used the normal data collection mode.
PLAT023_ALERT_3_B Resolution (too) Low [sin(theta)/Lambda < 0.6]..      61.14 Deg. 

Alert level C PLAT911_ALERT_3_C Missing # FCF Refl Between THmin & STh/L= 0.568 2
Alert level G PLAT005_ALERT_5_G No _iucr_refine_instructions_details in CIF .... ? PLAT909_ALERT_3_G Percentage of Observed Data at Theta(Max) still 85 Perc. PLAT960_ALERT_3_G Number of Intensities with I .LT. - 2*sig(I) ... 3
0 ALERT level A = Most likely a serious problem - resolve or explain 2 ALERT level B = A potentially serious problem, consider carefully 1 ALERT level C = Check. Ensure it is not caused by an omission or oversight 3 ALERT level G = General information/check it is not something unexpected 0 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 0 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 0 ALERT type 4 Improvement, methodology, query or suggestion 1 ALERT type 5 Informative message, check

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