checkCIF/PLATON report (basic structural check)

No syntax errors found.                               CIF dictionary
Please wait while processing .... Interpreting this report
Datablock: 06skc0028pccn
Bond precision: C-C = 0.0040 A Wavelength=0.71073
Cell: a=20.5769(12) b=7.3521(4) c=14.0383(8)
alpha=90 beta=90 gamma=90
Temperature: 120 K
Calculated Reported
Volume 2123.8(2) 2123.8(2)
Space group P c c n Pccn
Hall group -P 2ab 2ac ?
Moiety formula C5 H9 N2, C4 H5 O4 ?
Sum formula C9 H14 N2 O4 C9 H14 N2 O4
Mr 214.22 214.22
Dx,g cm-3 1.340 1.340
Z 8 8
Mu (mm-1) 0.106 0.106
F000 912.0 912.0
F000' 912.51
h,k,lmax 26,9,18 26,9,18
Nref 2446 2444
Tmin,Tmax 0.992,0.997 0.992,0.997
Tmin' 0.992
Correction method= AbsCorr=MULTI-SCAN
Data completeness= Ratio = 0.999 Theta(max)= 27.480
R(reflections)= 0.0685( 1643) wR2(reflections)= 0.1561( 2444)
S = 1.107 Npar= 141

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

Alert level B RINTA01_ALERT_3_B The value of Rint is greater than 0.15 Rint given 0.164 PLAT020_ALERT_3_B The value of Rint is greater than 0.10 ......... 0.16
Alert level C PLAT230_ALERT_2_C Hirshfeld Test Diff for N21 -- C22 .. 5.70 su PLAT066_ALERT_1_C Predicted and Reported Transmissions Identical . ?
0 ALERT level A = In general: serious problem 2 ALERT level B = Potentially serious problem 2 ALERT level C = Check and explain 0 ALERT level G = General alerts; check 1 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 1 ALERT type 2 Indicator that the structure model may be wrong or deficient 2 ALERT type 3 Indicator that the structure quality may be low 0 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 06skc0028pccn - ellipsoid plot

Download CIF editor (enCIFer) from the CCDC
Test a new CIF entry