HTTP/1.1 200 OK Date: Wed, 11 Jul 2007 15:27:38 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: 2007src0831
Bond precision: C-C = 0.0037 A Wavelength=0.71073
Cell: a=7.8204(2) b=19.1689(6) c=11.3839(3)
alpha=90 beta=100.727(2) gamma=90
Calculated Reported
Volume 1676.72(8) 1676.72(8)
Space group P 21/n P 2(1)/n
Hall group -P 2yn ?
Moiety formula C17 H20 Cl Fe N O3 ?
Sum formula C17 H20 Cl Fe N O3 C17 H20 Cl Fe N O3
Mr 377.64 377.64
Dx,g cm-3 1.496 1.496
Z 4 4
Mu (mm-1) 1.072 1.072
F000 784.0 784.0
F000' 786.24
h,k,lmax 10,24,14 10,24,14
Nref 3844 3834
Tmin,Tmax 0.793,0.918 0.615,0.746
Tmin' 0.741
Correction method= AbsCorr=MULTI-SCAN
Data completeness= Ratio = 0.997 Theta(max)= 27.480
R(reflections)= 0.0437( 2972) wR2(reflections)= 0.1133( 3834)
S = 1.061 Npar= 211

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 ..................... 1.23
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 1.231 Tmax scaled 0.918 Tmin scaled 0.757 PLAT793_ALERT_1_G Check the Absolute Configuration of C12 = ... S PLAT794_ALERT_5_G Check Predicted Bond Valency for Fe1 (3) 3.83
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 1 ALERT level C = Check and explain 3 ALERT level G = General alerts; check 1 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 1 ALERT type 3 Indicator that the structure quality may be low 1 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 2007src0831 - ellipsoid plot

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