HTTP/1.1 200 OK Date: Fri, 23 Sep 2005 15:10:56 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: 01sot025
Bond precision: C-C = 0.0054 A Wavelength=0.71073
Cell: a=16.4380(3) b=7.8238(1) c=18.1280(3)
alpha=90 beta=109.970(3) gamma=90
Calculated Reported
Volume 2191.22(7) 2191.22(6)
Space group P 21/c P2(1)/c
Hall group -P 2ybc ?
Moiety formula C48 H32 N4 O4, 2(C2 H6 O S) ?
Sum formula C52 H44 N4 O6 S2 C52 H44 N4 O6 S2
Mr 885.05 885.03
Dx,g cm-3 1.341 1.341
Z 2 2
Mu (mm-1) 0.179 0.179
F000 928.0 928.0
F000' 928.88
h,k,lmax 19,9,21 19,9,21
Nref 3868 3848
Tmin,Tmax 0.979,0.986 0.974,0.986
Tmin' 0.974
Correction method= 'MULTI-SCAN'
Data completeness= Ratio = 0.99 Theta(max)= 25.02
R(reflections)= 0.0580( 1938) wR2(reflections)= 0.1363( 3848)
S = 0.947 Npar= 290

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

Alert level C RINTA01_ALERT_3_C The value of Rint is greater than 0.10 Rint given 0.148 PLAT020_ALERT_3_C The value of Rint is greater than 0.10 ......... 0.15 PLAT066_ALERT_1_C Predicted and Reported Transmissions Identical . ? PLAT152_ALERT_1_C Supplied and Calc Volume s.u. Inconsistent ..... ? PLAT340_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ... 5 PLAT411_ALERT_2_C Short Inter H...H Contact H1 .. H1 .. 2.12 Ang. PLAT480_ALERT_4_C Long H...A H-Bond Reported H2A .. S1 .. 2.90 Ang. PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd. # 2 C2 H6 O S
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 8 ALERT level C = Check and explain 0 ALERT level G = General alerts; check 2 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 3 ALERT type 3 Indicator that the structure quality may be low 2 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 01sot025 - ellipsoid plot

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