checkCIF/PLATON report (basic structural check)

No syntax errors found.                               CIF dictionary
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Datablock: ssg0306
Bond precision: C-C = 0.0030 A Wavelength=0.67100
Cell: a=5.1062(11) b=18.198(4) c=10.432(2)
alpha=90 beta=97.060(2) gamma=90
Temperature: 120 K
Calculated Reported
Volume 962.0(3) 962.0(3)
Space group P 21/c P21/c
Hall group -P 2ybc ?
Moiety formula C4 H6 O6, C3 H6 N2 O ?
Sum formula C7 H12 N2 O7 C7 H12 N2 O7
Mr 236.19 236.19
Dx,g cm-3 1.631 1.631
Z 4 4
Mu (mm-1) 0.150 0.147
F000 496.0 496.0
F000' 495.92
h,k,lmax 6,22,13 6,22,13
Nref 1967 1961
Correction method= Not given
Data completeness= Ratio = 0.997 Theta(max)= 24.790
R(reflections)= 0.0440( 1444) wR2(reflections)= 0.1189( 1961)
S = 1.101 Npar= 153

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

Alert level A ABSTM02_ALERT_3_A Tmin and Tmax not reported, even though the correction is not set as 'none'.
Alert level C SHFSU01_ALERT_2_C The absolute value of parameter shift to su ratio > 0.05 Absolute value of the parameter shift to su ratio given 0.089 Additional refinement cycles may be required. PLAT080_ALERT_2_C Maximum Shift/Error ............................ 0.09 PLAT318_ALERT_2_C Check Hybridisation of N21 in Main Residue . ? PLAT432_ALERT_2_C Short Inter X...Y Contact O3 .. C4 .. 2.93 Ang.
Alert level G ABSMU_01 Radiation type not identified. Calculation of _exptl_absorpt_correction_mu not performed. PLAT793_ALERT_4_G Check the Absolute Configuration of C2 ..... R PLAT793_ALERT_4_G Check the Absolute Configuration of C3 ..... R
1 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 4 ALERT level C = Check and explain 2 ALERT level G = General alerts; check 0 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 1 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 ssg0306 - ellipsoid plot

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