checkCIF/PLATON report (basic structural check)

No syntax errors found.                               CIF dictionary
Please wait while processing .... Interpreting this report
Datablock: 07skc0001pbca
Bond precision: C-C = 0.0084 A Wavelength=0.71073
Cell: a=13.3732(16) b=8.5025(9) c=27.693(3)
alpha=90 beta=90 gamma=90
Temperature: 120 K
Calculated Reported
Volume 3148.9(6) 3148.9(6)
Space group P b c a Pbca
Hall group -P 2ac 2ab ?
Moiety formula 2(C4 H12 N), C4 H4 O6 ?
Sum formula C12 H28 N2 O6 C12 H28 N2 O6
Mr 296.36 296.36
Dx,g cm-3 1.250 1.250
Z 8 8
Mu (mm-1) 0.099 0.099
F000 1296.0 1296.0
F000' 1296.72
h,k,lmax 17,11,35 17,10,35
Nref 3602 3058
Tmin,Tmax 0.989,0.998 0.989,0.998
Tmin' 0.989
Correction method= AbsCorr=MULTI-SCAN
Data completeness= Ratio = 0.849 Theta(max)= 27.480
R(reflections)= 0.1244( 1695) wR2(reflections)= 0.2353( 3058)
S = 1.145 Npar= 187

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

Alert level A PLAT022_ALERT_3_A Ratio Unique / Expected Reflections too Low .... 0.85 PLAT029_ALERT_3_A _diffrn_measured_fraction_theta_full Low ....... 0.90
Alert level C RFACG01_ALERT_3_C The value of the R factor is > 0.10 R factor given 0.124 PLAT082_ALERT_2_C High R1 Value .................................. 0.12 PLAT340_ALERT_3_C Low Bond Precision on C-C Bonds (x 1000) Ang ... 8 PLAT066_ALERT_1_C Predicted and Reported Transmissions Identical . ? PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd. # 2 C4 H12 N
Alert level G PLAT793_ALERT_4_G Check the Absolute Configuration of C2 ..... S PLAT793_ALERT_4_G Check the Absolute Configuration of C3 ..... S
2 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 5 ALERT level C = Check and explain 2 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 4 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 07skc0001pbca - ellipsoid plot

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