HTTP/1.1 200 OK Date: Mon, 26 Sep 2005 13:23:46 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: 01sot198
Bond precision: C-C = 0.0050 A Wavelength=0.71073
Cell: a=8.1662(7) b=14.3524(14) c=12.0930(10)
alpha=90 beta=109.590(4) gamma=90
Calculated Reported
Volume 1335.3(2) 1335.3(2)
Space group P 21/c P2(1)/c
Hall group -P 2ybc ?
Moiety formula C16 H10 O8 ?
Sum formula C16 H10 O8 C16 H10 O8
Mr 330.24 330.24
Dx,g cm-3 1.643 1.643
Z 4 4
Mu (mm-1) 0.135 0.135
F000 680.0 680.0
F000' 680.48
h,k,lmax 10,18,15 10,18,15
Nref 3047 2965
Tmin,Tmax 0.979,0.993 0.979,0.993
Tmin' 0.979
Correction method= 'MULTI-SCAN'
Data completeness= Ratio = 0.97 Theta(max)= 27.42
R(reflections)= 0.0669( 1309) wR2(reflections)= 0.2034( 2965)
S = 0.983 Npar= 221

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

Alert level C RINTA01_ALERT_3_C The value of Rint is greater than 0.10 Rint given 0.122 PLAT020_ALERT_3_C The value of Rint is greater than 0.10 ......... 0.12 PLAT026_ALERT_3_C Ratio Observed / Unique Reflections too Low .... 44 Perc. PLAT029_ALERT_3_C _diffrn_measured_fraction_theta_full Low ....... 0.97 PLAT066_ALERT_1_C Predicted and Reported Transmissions Identical . ? PLAT340_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ... 5 PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd. # 1 C16 H10 O8
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 7 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 5 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 01sot198 - ellipsoid plot

Download CIF editor (enCIFer) from the CCDC
Test a new CIF entry