HTTP/1.1 200 OK Date: Wed, 11 Jul 2007 15:46:40 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: 2007src0866
Bond precision: C-C = 0.0037 A Wavelength=0.71073
Cell: a=6.5148(3) b=11.4581(5) c=6.8511(2)
alpha=90 beta=111.601(2) gamma=90
Calculated Reported
Volume 475.50(3) 475.50(3)
Space group P 21/m P 2(1)/m
Hall group -P 2yb ?
Moiety formula C12 H8 Fe N2 ?
Sum formula C12 H8 Fe N2 C12 H8 Fe N2
Mr 236.05 236.05
Dx,g cm-3 1.649 1.649
Z 2 2
Mu (mm-1) 1.545 1.545
F000 240.0 240.0
F000' 240.74
h,k,lmax 8,14,8 8,14,8
Nref 1148 1144
Tmin,Tmax 0.786,0.897 0.661,0.746
Tmin' 0.734
Correction method= AbsCorr=MULTI-SCAN
Data completeness= Ratio = 0.997 Theta(max)= 27.480
R(reflections)= 0.0470( 1076) wR2(reflections)= 0.1295( 1144)
S = 1.393 Npar= 74

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 ..................... 1.20 PLAT371_ALERT_2_C Long C(sp2)-C(sp1) Bond C1 - C2 ... 1.44 Ang. PLAT764_ALERT_4_C Overcomplete CIF Bond List Detected (Rep/Expd) . 1.11 Ratio
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 1.204 Tmax scaled 0.897 Tmin scaled 0.795 PLAT794_ALERT_5_G Check Predicted Bond Valency for Fe1 (3) 3.77
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 3 ALERT level C = Check and explain 2 ALERT level G = General alerts; check 0 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 1 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 2 ALERT type 4 Improvement, methodology, query or suggestion 1 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 2007src0866 - ellipsoid plot

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