checkCIF/PLATON report (basic structural check)

No syntax errors found.                               CIF dictionary
Please wait while processing .... Interpreting this report
Datablock: 06skc0002p-1
Bond precision: C-C = 0.0027 A Wavelength=0.71073
Cell: a=8.7148(3) b=11.4826(3) c=16.9691(5)
alpha=81.721(2) beta=81.814(2) gamma=77.987(2)
Temperature: 120 K
Calculated Reported
Volume 1632.46(9) 1632.45(9)
Space group P -1 P-1
Hall group -P 1 ?
Moiety formula C8 H14 O4, 2(C8 H13 O4), 2(C3 H5 N2) ?
Sum formula C30 H50 N4 O12 C30 H50 N4 O12
Mr 658.74 658.74
Dx,g cm-3 1.340 1.340
Z 2 2
Mu (mm-1) 0.103 0.103
F000 708.0 708.0
F000' 708.39
h,k,lmax 11,14,22 11,14,22
Nref 7491 7472
Tmin,Tmax 0.990,0.992 0.990,0.992
Tmin' 0.990
Correction method= AbsCorr=MULTI-SCAN
Data completeness= Ratio = 0.997 Theta(max)= 27.480
R(reflections)= 0.0523( 4927) wR2(reflections)= 0.1421( 7472)
S = 1.032 Npar= 426

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

Alert level B PLAT112_ALERT_2_B ADDSYM Detects Additional (Pseudo) Symm. Elem... Z
Alert level C PLAT222_ALERT_3_C Large Non-Solvent H Ueq(max)/Ueq(min) ... 3.67 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) 200 Deg. PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd. # 1 C8 H14 O4 PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd. # 3 C8 H13 O4 PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd. # 5 C3 H5 N2
0 ALERT level A = In general: serious problem 1 ALERT level B = Potentially serious problem 6 ALERT level C = Check and explain 0 ALERT level G = General alerts; check 2 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 1 ALERT type 3 Indicator that the structure quality may be low 3 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 06skc0002p-1 - ellipsoid plot

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