checkCIF/PLATON report (basic structural check)

No syntax errors found.                               CIF dictionary
Please wait while processing .... Interpreting this report
Datablock: 06skc0065p21n
Bond precision: C-C = 0.0121 A Wavelength=0.71073
Cell: a=17.308(2) b=9.0088(14) c=18.932(3)
alpha=90 beta=105.305(7) gamma=90
Temperature: 120 K
Calculated Reported
Volume 2847.3(7) 2847.2(7)
Space group P 21/n P21/n
Hall group -P 2yn ?
Moiety formula C6 H18 N2, 2(C5 H7 O4) ?
Sum formula C16 H32 N2 O8 C16 H32 N2 O8
Mr 380.44 380.44
Dx,g cm-3 1.331 1.331
Z 6 6
Mu (mm-1) 0.106 0.106
F000 1236.0 1236.0
F000' 1236.72
h,k,lmax 22,11,24 22,11,24
Nref 6540 6444
Tmin,Tmax 0.986,0.993 0.981,0.993
Tmin' 0.981
Correction method= AbsCorr=MULTI-SCAN
Data completeness= Ratio = 0.985 Theta(max)= 27.480
R(reflections)= 0.1472( 1866) wR2(reflections)= 0.4538( 6444)
S = 1.014 Npar= 363

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

Alert level A RFACR01_ALERT_3_A The value of the weighted R factor is > 0.45 Weighted R factor given 0.454 RINTA01_ALERT_3_A The value of Rint is greater than 0.20 Rint given 0.356 PLAT020_ALERT_3_A The value of Rint is greater than 0.10 ......... 0.36 PLAT026_ALERT_3_A Ratio Observed / Unique Reflections too Low .... 29 Perc. PLAT093_ALERT_1_A No su's on H-atoms, but refinement reported as . mixed
Alert level B PLAT084_ALERT_2_B High R2 Value .................................. 0.45 PLAT112_ALERT_2_B ADDSYM Detects Additional (Pseudo) Symm. Elem... S PLAT340_ALERT_3_B Low Bond Precision on C-C Bonds (x 1000) Ang ... 12
Alert level C RFACG01_ALERT_3_C The value of the R factor is > 0.10 R factor given 0.147 PLAT082_ALERT_2_C High R1 Value .................................. 0.15 PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor .... 2.03 PLAT066_ALERT_1_C Predicted and Reported Transmissions Identical . ? PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd. # 1 C6 H18 N2 PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd. # 5 C5 H7 O4
5 ALERT level A = In general: serious problem 3 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 4 ALERT type 2 Indicator that the structure model may be wrong or deficient 6 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 06skc0065p21n - ellipsoid plot

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