checkCIF/PLATON report (basic structural check)

No syntax errors found.                               CIF dictionary
Please wait while processing .... Interpreting this report
Datablock: 07skc0014
Bond precision: C-C = 0.0043 A Wavelength=0.71073
Cell: a=6.7452(3) b=8.7155(5) c=11.3058(6)
alpha=101.834(3) beta=91.509(3) gamma=92.367(3)
Temperature: 120 K
Calculated Reported
Volume 649.55(6) 649.55(6)
Space group P -1 P-1
Hall group -P 1 ?
Moiety formula C5 H14 N2, 0.5(C4 H4 O4), C4 H2 O4 ?
Sum formula C11 H18 N2 O6 C22 H36 N4 O12
Mr 274.27 548.55
Dx,g cm-3 1.402 1.402
Z 2 1
Mu (mm-1) 0.115 0.115
F000 292.0 292.0
F000' 292.18
h,k,lmax 8,11,14 8,11,14
Nref 2991 2952
Tmin,Tmax 0.990,0.998 0.982,0.998
Tmin' 0.982
Correction method= AbsCorr=MULTI-SCAN
Data completeness= Ratio = 0.987 Theta(max)= 27.480
R(reflections)= 0.0761( 2106) wR2(reflections)= 0.1551( 2952)
S = 1.070 Npar= 176

The following ALERTS were generated. Each ALERT has the format
       test-name_ALERT_alert-type_alert-level.
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 . ? PLAT154_ALERT_1_C The su's on the Cell Angles are Equal (x 10000) 300 Deg.
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 4 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 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 07skc0014 - ellipsoid plot

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