checkCIF/PLATON report (basic structural check)

No syntax errors found.                               CIF dictionary
Please wait while processing .... Interpreting this report
Datablock: 2007may0002
Bond precision: C-C = 0.0026 A Wavelength=0.71073
Cell: a=22.5496(4) b=22.5496(4) c=6.3581(2)
alpha=90 beta=90 gamma=90
Calculated Reported
Volume 3233.00(13) 3233.00(13)
Space group I 41/a I4(1)/a
Hall group -I 4ad ?
Moiety formula C9 H10 O3 ?
Sum formula C9 H10 O3 C9 H10 O3
Mr 166.17 166.17
Dx,g cm-3 1.366 1.366
Z 16 16
Mu (mm-1) 0.103 0.103
F000 1408.0 1408.0
F000' 1408.83
h,k,lmax 29,29,8 29,29,8
Nref 1855 1858
Tmin,Tmax 0.985,0.988 0.970,0.988
Tmin' 0.970
Correction method= AbsCorr=MULTI-SCAN
Data completeness= Ratio = 1.002 Theta(max)= 27.480
R(reflections)= 0.0467( 1345) wR2(reflections)= 0.1221( 1858)
S = 1.052 Npar= 114

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 . ?
Alert level G PLAT793_ALERT_2_G Check the Absolute Configuration of C2 ..... S
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 1 ALERT level C = Check and explain 1 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 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 2007may0002 - ellipsoid plot

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