HTTP/1.1 200 OK Date: Thu, 14 Dec 2006 17:21:27 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: 2005slh0248
Bond precision: C-C = 0.0190 A Wavelength=0.71073
Cell: a=8.156(2) b=14.103(4) c=16.380(6)
alpha=90.94(2) beta=99.31(2) gamma=100.91(2)
Calculated Reported
Volume 1823.5(10) 1823.5(10)
Space group P -1 P-1
Hall group -P 1 ?
Moiety formula C18 H15 N6, 3(Br2 I), 2(Br I) ?
Sum formula C18 H15 Br8 I5 N6 C18 H15 Br8 I5 N6
Mr 1589.06 1589.14
Dx,g cm-3 2.894 2.894
Z 2 2
Mu (mm-1) 13.050 13.050
F000 1420.0 1420.0
F000' 1411.79
h,k,lmax 10,18,21 10,18,21
Nref 8393 8316
Tmin,Tmax 0.540,0.770 0.065,0.780
Tmin' 0.002
Correction method= 'MULTI-SCAN'
Data completeness= Ratio = 0.991 Theta(max)= 27.500
R(reflections)= 0.0517( 4961) wR2(reflections)= 0.1239( 8316)
S = 1.015 Npar= 338

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

Alert level A PLAT431_ALERT_2_A Short Inter HL..A Contact I1 .. Br2 .. 3.01 Ang. PLAT431_ALERT_2_A Short Inter HL..A Contact I3 .. Br2 .. 3.12 Ang.
Alert level C PLAT062_ALERT_4_C Rescale T(min) & T(max) by ..................... 0.99 PLAT154_ALERT_1_C The su's on the Cell Angles are Equal (x 10000) 2000 Deg. PLAT213_ALERT_2_C Atom C16 has ADP max/min Ratio ............. 3.50 prola PLAT220_ALERT_2_C Large Non-Solvent C Ueq(max)/Ueq(min) ... 3.32 Ratio PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for C6 PLAT342_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ... 19 PLAT431_ALERT_2_C Short Inter HL..A Contact I4 .. Br4 .. 3.55 Ang. PLAT431_ALERT_2_C Short Inter HL..A Contact Br8 .. N2 .. 3.10 Ang. PLAT432_ALERT_2_C Short Inter X...Y Contact Br8 .. C2 .. 3.29 Ang.
2 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 9 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 8 ALERT type 2 Indicator that the structure model may be wrong or deficient 1 ALERT type 3 Indicator that the structure quality may be low 1 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 14/11/2006; check.def file version of 13/11/2006
Datablock 2005slh0248 - ellipsoid plot

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