HTTP/1.1 200 OK Date: Tue, 27 Sep 2005 10:53:09 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: 02sot039
Bond precision: C-C = 0.0040 A Wavelength=0.71073
Cell: a=20.3034(11) b=10.1636(5) c=13.4570(6)
alpha=90 beta=104.057(2) gamma=90
Calculated Reported
Volume 2693.8(2) 2693.8(2)
Space group P 21/c P21/c
Hall group -P 2ybc ?
Moiety formula C30 H19 N7 O10 ?
Sum formula C30 H19 N7 O10 C30 H19 N7 O10
Mr 637.52 637.52
Dx,g cm-3 1.572 1.572
Z 4 4
Mu (mm-1) 0.122 0.122
F000 1312.0 1312.0
F000' 1312.72
h,k,lmax 24,12,16 24,12,16
Nref 4754 4716
Tmin,Tmax 0.994,0.996 0.988,0.996
Tmin' 0.988
Correction method= 'MULTISCANS'
Data completeness= Ratio = 0.99 Theta(max)= 25.03
R(reflections)= 0.0550( 2684) wR2(reflections)= 0.1308( 4716)
S = 0.928 Npar= 425

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

Alert level A ABSTM02_ALERT_3_A Test not performed as the _exptl_absorpt_correction_type has not been identified. See test ABSTY_01. ABSTY01_ALERT_1_A The absorption correction should be one of the following * none * analytical * integration * numerical * gaussian * empirical * psi-scan * multi-scan * refdelf * sphere * cylinder PLAT093_ALERT_1_A No su's on H-atoms, but refinement reported as . mixed
Alert level B PLAT430_ALERT_2_B Short Inter D...A Contact O6 .. O10 .. 2.76 Ang. PLAT430_ALERT_2_B Short Inter D...A Contact O7 .. N7 .. 2.76 Ang.
Alert level C PLAT066_ALERT_1_C Predicted and Reported Transmissions Identical . ? PLAT420_ALERT_2_C D-H Without Acceptor N5 - H5A ... ? PLAT432_ALERT_2_C Short Inter X...Y Contact O2 .. C1 .. 2.95 Ang. PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd. # 1 C30 H19 N7 O10
3 ALERT level A = In general: serious problem 2 ALERT level B = Potentially serious problem 4 ALERT level C = Check and explain 0 ALERT level G = General alerts; check 3 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 4 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 02sot039 - ellipsoid plot

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