HTTP/1.1 200 OK Date: Mon, 26 Sep 2005 14:56:37 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: 02sot056
Bond precision: C-C = 0.0031 A Wavelength=0.71073
Cell: a=10.4568(4) b=11.6216(5) c=11.7872(6)
alpha=61.172(2) beta=70.776(2) gamma=67.863(2)
Calculated Reported
Volume 1143.03(9) 1143.03(9)
Space group P -1 P-1
Hall group -P 1 ?
Moiety formula C29 H24 Fe N2 O3 ?
Sum formula C29 H24 Fe N2 O3 C29 H24 Fe N2 O3
Mr 504.35 504.35
Dx,g cm-3 1.465 1.465
Z 2 2
Mu (mm-1) 0.696 0.696
F000 524.0 524.0
F000' 524.88
h,k,lmax 13,15,15 13,15,15
Nref 5237 5111
Tmin,Tmax 0.920,0.986 0.909,0.986
Tmin' 0.907
Correction method= 'MULTI-SCAN'
Data completeness= Ratio = 0.98 Theta(max)= 27.50
R(reflections)= 0.0435( 3995) wR2(reflections)= 0.1048( 5111)
S = 1.040 Npar= 326

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

Alert level B PLAT031_ALERT_4_B Refined Extinction Parameter within Range ...... 1.78 Sigma
Alert level C PLAT029_ALERT_3_C _diffrn_measured_fraction_theta_full Low ....... 0.98 PLAT066_ALERT_1_C Predicted and Reported Transmissions Identical . ? PLAT420_ALERT_2_C D-H Without Acceptor N1 - H1N ... ?
0 ALERT level A = In general: serious problem 1 ALERT level B = Potentially serious problem 3 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 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 1 ALERT type 4 Improvement, methodology, query or suggestion

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 12/04/2005; check.def file version of 22/03/2005
Datablock 02sot056 - ellipsoid plot

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