HTTP/1.1 200 OK Date: Fri, 23 Sep 2005 13:43:20 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: 01esp001
Bond precision: C-C = 0.0037 A Wavelength=0.71073
Cell: a=7.8231(2) b=12.9445(3) c=17.3686(4)
alpha=90 beta=95.6680(10) gamma=90
Calculated Reported
Volume 1750.25(7) 1750.25(7)
Space group P 21 P2(1)
Hall group P 2yb ?
Moiety formula C36 H38 N2 O10 S ?
Sum formula C36 H38 N2 O10 S C36 H38 N2 O10 S
Mr 690.75 690.74
Dx,g cm-3 1.311 1.311
Z 2 2
Mu (mm-1) 0.152 0.152
F000 728.0 728.0
F000' 728.63
h,k,lmax 9,15,20 9,15,20
Nref 3239( 6174) 5997
Tmin,Tmax 0.982,0.985
Tmin' 0.970
Correction method= Not given
Data completeness= 1.85( 0.97) Theta(max)= 25.03
R(reflections)= 0.0418( 5488) wR2(reflections)= 0.1037( 5997)
S = 1.027 Npar= 448

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 Tmin and Tmax not reported, even though the correction is not set as 'none'. PLAT035_ALERT_1_A No _chemical_absolute_configuration info given . ?
Alert level C PLAT220_ALERT_2_C Large Non-Solvent C Ueq(max)/Ueq(min) ... 2.92 Ratio PLAT230_ALERT_2_C Hirshfeld Test Diff for O8 - C32 .. 5.17 su 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 25.03 From the CIF: _reflns_number_total 5997 Count of symmetry unique reflns 3239 Completeness (_total/calc) 185.15% TEST3: Check Friedels for noncentro structure Estimate of Friedel pairs measured 2758 Fraction of Friedel pairs measured 0.851 Are heavy atom types Z>Si present yes
2 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 3 ALERT level C = Check and explain 1 ALERT level G = General alerts; check 1 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 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 01esp001 - ellipsoid plot

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