HTTP/1.1 200 OK Date: Wed, 13 Dec 2006 15:02:04 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: 2006slh0985
Bond precision: C-C = 0.0041 A Wavelength=0.71073
Cell: a=9.1961(3) b=10.5439(4) c=12.5033(4)
alpha=113.948(2) beta=98.202(2) gamma=95.732(2)
Calculated Reported
Volume 1079.84(7) 1079.84(6)
Space group P -1 P-1
Hall group -P 1 ?
Moiety formula C42 H44 Fe N2 Ni O4 P2 S4 ?
Sum formula C42 H44 Fe N2 Ni O4 P2 S4 C21 H22 FE0.50 N NI0.50 O2 P S2
Mr 945.55 472.77
Dx,g cm-3 1.454 1.454
Z 1 2
Mu (mm-1) 1.082 1.082
F000 490.0 490.0
F000' 491.52
h,k,lmax 11,13,16 11,13,16
Nref 4952 4939
Tmin,Tmax 0.901,0.937 0.781,0.938
Tmin' 0.771
Correction method= 'MULTI-SCAN'
Data completeness= Ratio = 0.997 Theta(max)= 27.500
R(reflections)= 0.0421( 3569) wR2(reflections)= 0.0955( 4939)
S = 1.050 Npar= 259

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

Alert level A PLAT780_ALERT_1_A Coordinates do not Form a Properly Connected Set ?
Alert level C PLAT041_ALERT_1_C Calc. and Rep. SumFormula Strings Differ .... ? PLAT045_ALERT_1_C Calculated and Reported Z Differ by ............ 0.50 Ratio 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.
1 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 4 ALERT level C = Check and explain 0 ALERT level G = General alerts; check 5 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 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 14/11/2006; check.def file version of 13/11/2006
Datablock 2006slh0985 - ellipsoid plot

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