HTTP/1.1 200 OK Date: Mon, 11 Jun 2007 10:35:06 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: sad
Bond precision: C-C = 0.0050 A Wavelength=0.71073
Cell: a=19.6704(7) b=4.7195(2) c=14.9893(5)
alpha=90 beta=112.153(2) gamma=90
Calculated Reported
Volume 1288.80(9) 1288.80(9)
Space group P 21/c P 21/c
Hall group -P 2ybc ?
Moiety formula C14 H11 Br O4 C14 H11 Br O4
Sum formula C14 H11 Br O4 C14 H11 Br O4
Mr 323.13 323.14
Dx,g cm-3 1.665 1.665
Z 4 4
Mu (mm-1) 3.196 3.196
F000 648.0 648.0
F000' 647.19
h,k,lmax 25,6,19 25,6,19
Nref 2955 2939
Tmin,Tmax 0.858,0.909 0.784,0.910
Tmin' 0.774
Correction method= AbsCorr=MULTI-SCAN
Data completeness= Ratio = 0.995 Theta(max)= 27.480
R(reflections)= 0.0444( 2399) wR2(reflections)= 0.0918( 2939)
S = 1.133 Npar= 173

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

Alert level B PLAT431_ALERT_2_B Short Inter HL..A Contact Br1 .. O2 .. 2.98 Ang.
Alert level C PLAT220_ALERT_2_C Large Non-Solvent C Ueq(max)/Ueq(min) ... 2.82 Ratio PLAT333_ALERT_2_C Large Average Benzene C-C Dist. C1 -C6 1.44 Ang.
0 ALERT level A = In general: serious problem 1 ALERT level B = Potentially serious problem 2 ALERT level C = Check and explain 0 ALERT level G = General alerts; check 0 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 3 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 23/04/2007; check.def file version of 23/04/2007
Datablock sad - ellipsoid plot

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