HTTP/1.1 200 OK Date: Wed, 21 Sep 2005 14:22:45 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: 01esp301
Bond precision: C-C = 0.0143 A Wavelength=0.71073
Cell: a=10.9877(7) b=11.9703(8) c=22.4663(18)
alpha=90 beta=90 gamma=90
Calculated Reported
Volume 2954.9(4) 2954.9(4)
Space group P 21 21 21 P2(1)2(1)2(
Hall group P 2ac 2ab ?
Moiety formula C28 H32 N2 O11 S ?
Sum formula C28 H32 N2 O11 S C28 H32 N2 O11 S
Mr 604.63 604.62
Dx,g cm-3 1.359 1.359
Z 4 4
Mu (mm-1) 0.172 0.172
F000 1272.0 1272.0
F000' 1273.22
h,k,lmax 13,14,26 12,14,26
Nref 2952( 5209) 5105
Tmin,Tmax 0.986,0.988 0.904,0.988
Tmin' 0.902
Correction method= 'MULTI-SCAN'
Data completeness= 1.73( 0.98) Theta(max)= 25.02
R(reflections)= 0.0848( 1634) wR2(reflections)= 0.1930( 5105)
S = 0.904 Npar= 379

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

Alert level A RINTA01_ALERT_3_A The value of Rint is greater than 0.20 Rint given 0.252 PLAT020_ALERT_3_A The value of Rint is greater than 0.10 ......... 0.25 PLAT035_ALERT_1_A No _chemical_absolute_configuration info given . ? PLAT220_ALERT_2_A Large Non-Solvent C Ueq(max)/Ueq(min) ... 4.72 Ratio PLAT220_ALERT_2_A Large Non-Solvent O Ueq(max)/Ueq(min) ... 5.72 Ratio PLAT222_ALERT_3_A Large Non-Solvent H Ueq(max)/Ueq(min) ... 5.77 Ratio
Alert level B PLAT026_ALERT_3_B Ratio Observed / Unique Reflections too Low .... 32 Perc. PLAT340_ALERT_3_B Low Bond Precision on C-C bonds (x 1000) Ang ... 14
Alert level C PLAT066_ALERT_1_C Predicted and Reported Transmissions Identical . ? PLAT322_ALERT_2_C Check Hybridisation of S1 in Main Residue . ?
Alert level G REFLT03_ALERT_4_G Please check that the estimate of the number of Friedel pairs is correct. If it is not, please give the correct count in the _publ_section_exptl_refinement section of the submitted CIF. From the CIF: _diffrn_reflns_theta_max 25.02 From the CIF: _reflns_number_total 5105 Count of symmetry unique reflns 2952 Completeness (_total/calc) 172.93% TEST3: Check Friedels for noncentro structure Estimate of Friedel pairs measured 2153 Fraction of Friedel pairs measured 0.729 Are heavy atom types Z>Si present yes
6 ALERT level A = In general: serious problem 2 ALERT level B = Potentially serious problem 2 ALERT level C = Check and explain 1 ALERT level G = General alerts; check 2 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 3 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 01esp301 - ellipsoid plot

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