HTTP/1.1 200 OK Date: Fri, 23 Sep 2005 14:30:37 GMT Server: Apache/1.3.33 (Unix) mod_perl/1.29 Connection: close Content-Type: text/html; charset=ISO-8859-1 checkCIF/PLATON report (basic structural check)

checkCIF/PLATON report (basic structural check)

No syntax errors found.                               CIF dictionary
Please wait while processing .... Interpreting this report
Datablock: 01src401
Bond precision: C-C = 0.0040 A Wavelength=0.71073
Cell: a=7.4181(1) b=16.6837(3) c=27.9934(5)
alpha=90 beta=90 gamma=90
Calculated Reported
Volume 3464.50(10) 3464.50(10)
Space group P b c a Pbca
Hall group -P 2ac 2ab ?
Moiety formula C21 H16 O9 ?
Sum formula C21 H16 O9 C21 H16 O9
Mr 412.34 412.34
Dx,g cm-3 1.581 1.581
Z 8 8
Mu (mm-1) 0.126 0.126
F000 1712.0 1712.0
F000' 1713.13
h,k,lmax 8,19,33 8,19,33
Nref 3061 3054
Tmin,Tmax 0.987,0.997 0.988,0.998
Tmin' 0.987
Correction method= 'MULTI-SCAN'
Data completeness= Ratio = 1.00 Theta(max)= 25.03
R(reflections)= 0.0501( 1651) wR2(reflections)= 0.1049( 3054)
S = 0.921 Npar= 273

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 RINTA01_ALERT_3_C The value of Rint is greater than 0.10 Rint given 0.147 PLAT020_ALERT_3_C The value of Rint is greater than 0.10 ......... 0.15 PLAT031_ALERT_4_C Refined Extinction Parameter within Range ...... 2.67 Sigma PLAT066_ALERT_1_C Predicted and Reported Transmissions Identical . ? PLAT230_ALERT_2_C Hirshfeld Test Diff for O1 - C2 .. 5.08 su
1 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 5 ALERT level C = Check and explain 0 ALERT level G = General alerts; check 2 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 2 ALERT type 3 Indicator that the structure quality may be low 1 ALERT type 4 Improvement, methodology, query or suggestion

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 12/04/2005; check.def file version of 22/03/2005
Datablock 01src401 - ellipsoid plot

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