checkCIF/PLATON report (basic structural check)

No syntax errors found.                               CIF dictionary
Please wait while processing .... Interpreting this report
Datablock: 04skc0004p-1
Bond precision: C-C = 0.0019 A Wavelength=0.71073
Cell: a=7.6152(7) b=8.2002(11) c=10.1113(12)
alpha=98.68(1) beta=106.417(8) gamma=105.156(8)
Temperature: 120 K
Calculated Reported
Volume 567.11(12) 567.11(11)
Space group P -1 P-1
Hall group -P 1 ?
Moiety formula C4 H10 N O, C4 H5 O6, H2 O ?
Sum formula C8 H17 N O8 C8 H17 N O8
Mr 255.23 255.23
Dx,g cm-3 1.495 1.495
Z 2 2
Mu (mm-1) 0.135 0.135
F000 272.0 272.0
F000' 272.20
h,k,lmax 9,10,13 9,10,13
Nref 2597 2591
Tmin,Tmax 0.968,0.976 0.948,0.976
Tmin' 0.947
Correction method= AbsCorr=MULTI-SCAN
Data completeness= Ratio = 0.998 Theta(max)= 27.480
R(reflections)= 0.0358( 2159) wR2(reflections)= 0.0939( 2591)
S = 1.053 Npar= 165

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

Alert level C PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor .... 2.11 PLAT066_ALERT_1_C Predicted and Reported Transmissions Identical . ? PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd. # 2 C4 H5 O6 PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd. # 3 H2 O
Alert level G PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints ....... 3 PLAT793_ALERT_4_G Check the Absolute Configuration of C2 ..... R PLAT793_ALERT_4_G Check the Absolute Configuration of C3 ..... R
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 4 ALERT level C = Check and explain 3 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 1 ALERT type 3 Indicator that the structure quality may be low 4 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 04skc0004p-1 - ellipsoid plot

Download CIF editor (enCIFer) from the CCDC
Test a new CIF entry