HTTP/1.1 200 OK Date: Thu, 14 Dec 2006 11:31:42 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: 2006cgl0741
Bond precision: C-C = 0.0081 A Wavelength=0.71073
Cell: a=7.0558(3) b=13.6319(3) c=14.1191(5)
alpha=106.205(2) beta=95.292(2) gamma=104.352(2)
Calculated Reported
Volume 1244.22(8) 1244.22(7)
Space group P -1 P-1
Hall group -P 1 ?
Moiety formula C20 H13 Br4 N2, Br3 ?
Sum formula C20 H13 Br7 N2 C20 H13 Br7 N2
Mr 840.62 840.69
Dx,g cm-3 2.244 2.244
Z 2 2
Mu (mm-1) 11.297 11.297
F000 784.0 784.0
F000' 780.71
h,k,lmax 9,17,18 9,17,18
Nref 5713 5676
Tmin,Tmax 0.083,0.164 0.114,0.265
Tmin' 0.027
Correction method= 'MULTI-SCAN'
Data completeness= Ratio = 0.994 Theta(max)= 27.500
R(reflections)= 0.0402( 4147) wR2(reflections)= 0.0895( 5676)
S = 1.020 Npar= 263

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

Alert level C PLAT062_ALERT_4_C Rescale T(min) & T(max) by ..................... 0.62 PLAT152_ALERT_1_C Supplied and Calc Volume s.u. Inconsistent ..... ? PLAT154_ALERT_1_C The su's on the Cell Angles are Equal (x 10000) 200 Deg. PLAT244_ALERT_4_C Low 'Solvent' Ueq as Compared to Neighbors for Br6 PLAT341_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ... 8 PLAT431_ALERT_2_C Short Inter HL..A Contact Br1 .. Br7 .. 3.53 Ang. PLAT431_ALERT_2_C Short Inter HL..A Contact Br4 .. Br5 .. 3.46 Ang. PLAT431_ALERT_2_C Short Inter HL..A Contact Br7 .. Br7 .. 3.44 Ang. PLAT432_ALERT_2_C Short Inter X...Y Contact Br6 .. C3 .. 3.30 Ang. PLAT432_ALERT_2_C Short Inter X...Y Contact Br6 .. C2 .. 3.34 Ang.
Alert level G ABSTM02_ALERT_3_G When printed, the submitted absorption T values will be replaced by the scaled T values. Since the ratio of scaled T's is identical to the ratio of reported T values, the scaling does not imply a change to the absorption corrections used in the study. Ratio of Tmax expected/reported 0.619 Tmax scaled 0.164 Tmin scaled 0.070
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 10 ALERT level C = Check and explain 1 ALERT level G = General alerts; check 2 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 5 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 2 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 2006cgl0741 - ellipsoid plot

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