checkCIF/PLATON report (basic structural check)

No syntax errors found.                               CIF dictionary
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Datablock: 06skc0068p21c
Bond precision: C-C = 0.0110 A Wavelength=0.71073
Cell: a=8.322(4) b=11.203(5) c=11.915(5)
alpha=90 beta=97.79(3) gamma=90
Temperature: 120 K
Calculated Reported
Volume 1100.6(9) 1100.6(9)
Space group P 21/c P21/c
Hall group -P 2ybc ?
Moiety formula 2(C3 H6 N2 O), C2 H2 O4 ?
Sum formula C8 H14 N4 O6 C8 H14 N4 O6
Mr 262.23 262.23
Dx,g cm-3 1.583 1.583
Z 4 4
Mu (mm-1) 0.136 0.136
F000 552.0 552.0
F000' 552.33
h,k,lmax 9,13,14 9,13,14
Nref 1937 1934
Tmin,Tmax 0.987,0.999 0.987,0.999
Tmin' 0.986
Correction method= AbsCorr=MULTI-SCAN
Data completeness= Ratio = 0.998 Theta(max)= 25.000
R(reflections)= 0.1421( 1265) wR2(reflections)= 0.2343( 1934)
S = 1.243 Npar= 153

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 0.184 PLAT020_ALERT_3_B The value of Rint is greater than 0.10 ......... 0.18 PLAT340_ALERT_3_B Low Bond Precision on C-C Bonds (x 1000) Ang ... 11
Alert level C RFACG01_ALERT_3_C The value of the R factor is > 0.10 R factor given 0.142 PLAT082_ALERT_2_C High R1 Value .................................. 0.14 PLAT318_ALERT_2_C Check Hybridisation of N21 in Main Residue . ? PLAT432_ALERT_2_C Short Inter X...Y Contact N31 .. C2 .. 3.04 Ang. PLAT066_ALERT_1_C Predicted and Reported Transmissions Identical . ? PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd. # 2 C3 H6 N2 O PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd. # 3 C2 H2 O4
0 ALERT level A = In general: serious problem 3 ALERT level B = Potentially serious problem 7 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 3 ALERT type 2 Indicator that the structure model may be wrong or deficient 4 ALERT type 3 Indicator that the structure quality may be low 2 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 06skc0068p21c - ellipsoid plot

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