HTTP/1.1 200 OK Date: Mon, 26 Sep 2005 16:01:19 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: 02sot039b
Bond precision: C-C = 0.0061 A Wavelength=0.71069
Cell: a=8.608(5) b=15.212(5) c=15.257(5)
alpha=67.786(5) beta=84.475(5) gamma=73.886(5)
Calculated Reported
Volume 1776.8(13) 1776.8(13)
Space group P -1 P-1
Hall group -P 1 ?
Moiety formula C30 H19 N7 O10, 2(C2 H6 O S) ?
Sum formula C34 H31 N7 O12 S2 C34 H31 N7 O12 S2
Mr 793.80 793.78
Dx,g cm-3 1.484 1.484
Z 2 2
Mu (mm-1) 0.225 0.225
F000 824.0 824.0
F000' 824.91
h,k,lmax 10,18,18 10,18,18
Nref 6262 6028
Tmin,Tmax 0.973,0.996 0.967,0.996
Tmin' 0.967
Correction method= 'MULTISCANS'
Data completeness= Ratio = 0.96 Theta(max)= 25.03
R(reflections)= 0.0559( 3187) wR2(reflections)= 0.1242( 6028)
S = 0.909 Npar= 501

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 C RINTA01_ALERT_3_C The value of Rint is greater than 0.10 Rint given 0.113 PLAT020_ALERT_3_C The value of Rint is greater than 0.10 ......... 0.11 PLAT029_ALERT_3_C _diffrn_measured_fraction_theta_full Low ....... 0.96 PLAT066_ALERT_1_C Predicted and Reported Transmissions Identical . ? PLAT244_ALERT_4_C Low 'Solvent' Ueq as Compared to Neighbors for S2 PLAT340_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ... 6 PLAT420_ALERT_2_C D-H Without Acceptor N3 - H3A ... ?
3 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 7 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 1 ALERT type 2 Indicator that the structure model may be wrong or deficient 5 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 02sot039b - ellipsoid plot

Download CIF editor (enCIFer) from the CCDC
Test a new CIF entry