[Open access]

[Contents scheme]

Acta Cryst. (2012). E68, m1532-m1533
[ doi:10.1107/S1600536812047745 ]


P. W. R. Corfield, S. A. Grillo and N. S. Umstott

Key indicators

checkCIF/PLATON results

No syntax errors found

Alert level B Crystal system given = triclinic THETM01_ALERT_3_B The value of sine(theta_max)/wavelength is less than 0.575 Calculated sin(theta_max)/wavelength = 0.5616 PLAT023_ALERT_3_B Resolution (too) Low [sin(theta)/Lambda < 0.6].. 59.98 Deg. PLAT934_ALERT_3_B Number of (Iobs-Icalc)/SigmaW .gt. 10 Outliers . 2
Alert level C PLAT341_ALERT_3_C Low Bond Precision on C-C Bonds ............... 0.0077 Ang PLAT420_ALERT_2_C D-H Without Acceptor N4 - H4A ... ? PLAT420_ALERT_2_C D-H Without Acceptor N4 - H4B ... ? PLAT420_ALERT_2_C D-H Without Acceptor N13 - H13B ... ? PLAT911_ALERT_3_C Missing # FCF Refl Between THmin & STh/L= 0.562 3
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 ............ 6 PLAT063_ALERT_4_G Crystal Size Likely too Large for Beam Size .... 0.70 mm PLAT154_ALERT_1_G The su's on the Cell Angles are Equal .......... 0.03000 Deg. PLAT793_ALERT_4_G The Model has Chirality at N7 (Verify) .... R PLAT793_ALERT_4_G The Model has Chirality at N10 (Verify) .... S PLAT794_ALERT_5_G Note: Tentative Bond Valency for Cu1 (II) 1.66 PLAT794_ALERT_5_G Note: Tentative Bond Valency for Cu2 (II) 2.20 PLAT909_ALERT_3_G Percentage of Observed Data at Theta(Max) still 95 Perc.
0 ALERT level A = Most likely a serious problem - resolve or explain 3 ALERT level B = A potentially serious problem, consider carefully 5 ALERT level C = Check. Ensure it is not caused by an omission or oversight 9 ALERT level G = General information/check it is not something unexpected 1 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 3 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 3 ALERT type 4 Improvement, methodology, query or suggestion 4 ALERT type 5 Informative message, check

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