checkCIF/PLATON report (basic structural check)

No syntax errors found.                               CIF dictionary
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Datablock: 06skc0027p-1
Bond precision: C-C = 0.0070 A Wavelength=0.71073
Cell: a=7.5275(3) b=9.4025(4) c=9.9908(4)
alpha=64.266(2) beta=68.172(2) gamma=74.175(2)
Temperature: 120 K
Calculated Reported
Volume 586.06(4) 586.06(4)
Space group P -1 P-1
Hall group -P 1 ?
Moiety formula C4 H5 O6, C5 H9 N2 ?
Sum formula C9 H14 N2 O6 C9 H14 N2 O6
Mr 246.22 246.22
Dx,g cm-3 1.395 1.395
Z 2 2
Mu (mm-1) 0.118 0.118
F000 260.0 260.0
F000' 260.17
h,k,lmax 9,12,12 9,12,12
Nref 2685 2677
Tmin,Tmax 0.991,0.994 0.991,0.994
Tmin' 0.991
Correction method= AbsCorr=MULTI-SCAN
Data completeness= Ratio = 0.997 Theta(max)= 27.480
R(reflections)= 0.0963( 1921) wR2(reflections)= 0.2858( 2677)
S = 1.146 Npar= 159

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

Alert level B DIFMX01_ALERT_2_B The maximum difference density is > 0.1*ZMAX*1.00 _refine_diff_density_max given = 0.806 Test value = 0.800 PLAT097_ALERT_2_B Maximum (Positive) Residual Density ............ 0.81 e/A**
Alert level C DIFMX02_ALERT_1_C The maximum difference density is > 0.1*ZMAX*0.75 The relevant atom site should be identified. RFACR01_ALERT_3_C The value of the weighted R factor is > 0.25 Weighted R factor given 0.286 PLAT084_ALERT_2_C High R2 Value .................................. 0.29 PLAT094_ALERT_2_C Ratio of Maximum / Minimum Residual Density .... 2.01 PLAT340_ALERT_3_C Low Bond Precision on C-C Bonds (x 1000) Ang ... 7 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. PLAT720_ALERT_4_C Number of Unusual/Non-Standard Labels .......... 2 PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd. # 2 C5 H9 N2
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
0 ALERT level A = In general: serious problem 2 ALERT level B = Potentially serious problem 9 ALERT level C = Check and explain 2 ALERT level G = General alerts; check 3 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 2 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 06skc0027p-1 - ellipsoid plot

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