checkCIF/PLATON report (basic structural check)

No syntax errors found.                               CIF dictionary
Please wait while processing .... Interpreting this report
Datablock: s92
Bond precision: C-C = 0.0019 A Wavelength=0.71073
Cell: a=6.9056(14) b=8.6519(17) c=12.818(3)
alpha=90 beta=94.41(3) gamma=90
Temperature: 150 K
Calculated Reported
Volume 763.6(3) 763.6(3)
Space group P 21/c P2(1)/c
Hall group -P 2ybc ?
Moiety formula C6 H9 N3 O3 ?
Sum formula C6 H9 N3 O3 C6 H9 N3 O3
Mr 171.16 171.16
Dx,g cm-3 1.489 1.489
Z 4 4
Mu (mm-1) 0.121 0.121
F000 360.0 360.0
F000' 360.19
h,k,lmax 8,11,16 8,11,16
Nref 1745 1725
Tmin,Tmax 0.983,0.990 0.953,0.990
Tmin' 0.953
Correction method= AbsCorr=MULTI-SCANS
Data completeness= Ratio = 0.989 Theta(max)= 27.480
R(reflections)= 0.0397( 1368) wR2(reflections)= 0.1099( 1725)
S = 1.021 Npar= 112

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

Alert level A PLAT093_ALERT_1_A No su's on H-atoms, but refinement reported as . mixed
Alert level C ABSTY02_ALERT_1_C An _exptl_absorpt_correction_type has been given without a literature citation. This should be contained in the _exptl_absorpt_process_details field. Absorption correction given as multi-scans PLAT066_ALERT_1_C Predicted and Reported Transmissions Identical . ?
Alert level G ABSTY01_ALERT_1_G Extra text has been found in the _exptl_absorpt_correction_type field, which should be only a single keyword. A literature citation should be included in the _exptl_absorpt_process_details field.
1 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 2 ALERT level C = Check and explain 1 ALERT level G = General alerts; check 4 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 0 ALERT type 2 Indicator that the structure model may be wrong or deficient 0 ALERT type 3 Indicator that the structure quality may be low 0 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 s92 - ellipsoid plot

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