checkCIF/PLATON report (basic structural check)

No syntax errors found.                               CIF dictionary
Please wait while processing .... Interpreting this report
Datablock: 06skc0036p21c
Bond precision: C-C = 0.0019 A Wavelength=0.71073
Cell: a=9.6872(5) b=6.5461(3) c=10.8209(5)
alpha=90 beta=102.698(3) gamma=90
Temperature: 120 K
Calculated Reported
Volume 669.41(6) 669.41(6)
Space group P 21/c P21/c
Hall group -P 2ybc ?
Moiety formula C4 H10 N O, 0.5(C2 O4) ?
Sum formula C5 H10 N O3 C10 H20 N2 O6
Mr 132.14 264.28
Dx,g cm-3 1.311 1.311
Z 4 2
Mu (mm-1) 0.108 0.108
F000 284.0 284.0
F000' 284.17
h,k,lmax 10,7,12 10,7,12
Nref 960 954
Tmin,Tmax 0.977,0.989 0.975,0.989
Tmin' 0.974
Correction method= AbsCorr=MULTI-SCAN
Data completeness= Ratio = 0.994 Theta(max)= 23.310
R(reflections)= 0.0280( 840) wR2(reflections)= 0.0714( 954)
S = 1.094 Npar= 85

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

Alert level B THETM01_ALERT_3_B The value of sine(theta_max)/wavelength is less than 0.575 Calculated sin(theta_max)/wavelength = 0.5568
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 H10 N O
0 ALERT level A = In general: serious problem 1 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 1 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 06skc0036p21c - ellipsoid plot

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