checkCIF/PLATON report (basic structural check)

No syntax errors found.                               CIF dictionary
Please wait while processing .... Interpreting this report
Datablock: 06skc0081p21n
Bond precision: C-C = 0.0030 A Wavelength=0.71073
Cell: a=11.6287(3) b=5.1904(2) c=11.9417(3)
alpha=90 beta=108.971(2) gamma=90
Temperature: 120 K
Calculated Reported
Volume 681.62(4) 681.62(4)
Space group P 21/n P21/n
Hall group -P 2yn ?
Moiety formula C4 H7 N O, 0.5(C4 H4 O4) ?
Sum formula C6 H9 N O3 C12 H18 N2 O6
Mr 143.14 286.28
Dx,g cm-3 1.395 1.395
Z 4 2
Mu (mm-1) 0.113 0.113
F000 304.0 304.0
F000' 304.18
h,k,lmax 15,6,15 15,6,15
Nref 1555 1553
Tmin,Tmax 0.983,0.991 0.982,0.991
Tmin' 0.982
Correction method= AbsCorr=MULTI-SCAN
Data completeness= Ratio = 0.999 Theta(max)= 27.470
R(reflections)= 0.0531( 1239) wR2(reflections)= 0.1107( 1553)
S = 1.089 Npar= 94

The following ALERTS were generated. Each ALERT has the format
Click on the hyperlinks for more details of the test.

Alert level C PLAT041_ALERT_1_C Calc. and Rep. SumFormula Strings Differ .... ? PLAT045_ALERT_1_C Calculated and Reported Z Differ by ............ 2.00 Ratio PLAT066_ALERT_1_C Predicted and Reported Transmissions Identical . ? PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd. # 1 C4 H7 N O
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 4 ALERT level C = Check and explain 0 ALERT level G = General alerts; check 3 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 0 ALERT type 3 Indicator that the structure quality may be low 1 ALERT type 4 Improvement, methodology, query or suggestion 0 ALERT type 5 Informative message, check

Publication of your CIF in IUCr journals

A basic structural check has been run on your CIF. These basic checks will be run on all CIFs submitted for publication in IUCr journals (Acta Crystallographica, Journal of Applied Crystallography, Journal of Synchrotron Radiation); however, if you intend to submit to Acta Crystallographica Section C or E, you should make sure that full publication checks are run on the final version of your CIF prior to submission.

Publication of your CIF in other journals

Please refer to the Notes for Authors of the relevant journal for any special instructions relating to CIF submission.

PLATON version of 29/04/2008; check.def file version of 22/04/2008
Datablock 06skc0081p21n - ellipsoid plot

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