checkCIF/PLATON report (basic structural check)

No syntax errors found.                               CIF dictionary
Please wait while processing .... Interpreting this report
Datablock: 2007may0012
Bond precision: C-C = 0.0018 A Wavelength=0.71073
Cell: a=8.1628(3) b=7.9648(3) c=11.0496(4)
alpha=90 beta=95.230(2) gamma=90
Calculated Reported
Volume 715.40(5) 715.40(5)
Space group P 21/c P2(1)/c
Hall group -P 2ybc ?
Moiety formula C8 H5 N O3 ?
Sum formula C8 H5 N O3 C8 H5 N O3
Mr 163.13 163.13
Dx,g cm-3 1.515 1.515
Z 4 4
Mu (mm-1) 0.119 0.119
F000 336.0 336.0
F000' 336.20
h,k,lmax 10,10,14 10,10,14
Nref 1650 1637
Tmin,Tmax 0.988,0.991 0.988,0.991
Tmin' 0.988
Correction method= AbsCorr=MULTI-SCAN
Data completeness= Ratio = 0.992 Theta(max)= 27.500
R(reflections)= 0.0377( 1487) wR2(reflections)= 0.0978( 1637)
S = 1.085 Npar= 109

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

Alert level C PLAT066_ALERT_1_C Predicted and Reported Transmissions Identical . ?
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 1 ALERT level C = Check and explain 0 ALERT level G = General alerts; check 1 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 27/11/2007; check.def file version of 27/11/2007
Datablock 2007may0012 - ellipsoid plot

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