HTTP/1.1 200 OK Date: Fri, 23 Sep 2005 12:39:06 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: 01src496

Bond precision: C-C = 0.0053 A Wavelength=0.71073

`Cell:`	`a=20.5733(4)`	`b=17.9742(3)`	`c=25.3788(5)`
	`alpha=90`	`beta=101.582(3)`	`gamma=90`

	`Calculated`	`Reported`
`Volume`	`9193.7(3)`	`9193.7(3)`
`Space group`	`C 2/c`	`C2/c`
`Hall group`	`-C 2yc`	`?`
`Moiety formula`	`C54 H62 N4 O6, C54 H60 N4 O6`	`?`
`Sum formula`	`C108 H122 N8 O12`	`C54 H61 N4 O6`
`Mr`	`1724.14`	`862.07`
`Dx,g cm-3`	`1.246`	`1.246`
`Z`	`4`	`8`
`Mu (mm-1)`	`0.081`	`0.081`
`F000`	`3688.0`	`3688.0`
`F000'`	`3689.56`
`h,k,lmax`	`24,21,30`	`24,21,30`
`Nref`	`8137`	`8120`
`Tmin,Tmax`	`0.996,0.999`	`0.996,0.999`
`Tmin'`	`0.996`

Correction method= 'MULTI-SCAN'

Data completeness= Ratio = 1.00 Theta(max)= 25.03

R(reflections)= 0.0692( 3337) wR2(reflections)= 0.1866( 8120)

S = 0.942 Npar= 577

The following ALERTS were generated. Each ALERT has the format
       test-name_ALERT_alert-type_alert-level.
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   0.202
PLAT020_ALERT_3_A The value of Rint is greater than 0.10 .........       0.20       
PLAT093_ALERT_1_A No su's on H-atoms, but refinement reported as .      mixed     
PLAT213_ALERT_2_A Atom C17     has ADP max/min Ratio .............       6.50 oblate
Alert level C
PLAT026_ALERT_3_C Ratio Observed / Unique Reflections too Low ....         41 Perc. 
PLAT041_ALERT_1_C Calc. and Rep. SumFormula Strings    Differ ....          ?
PLAT045_ALERT_1_C Calculated and Reported Z Differ by ............       0.50 Ratio 
PLAT066_ALERT_1_C Predicted and Reported Transmissions Identical .          ?
PLAT220_ALERT_2_C Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       2.69 Ratio 
PLAT230_ALERT_2_C Hirshfeld Test Diff for    C16    -   C17     ..       6.40 su    
PLAT230_ALERT_2_C Hirshfeld Test Diff for    C17    -   C18     ..       6.70 su    
PLAT340_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ...          5       
PLAT362_ALERT_2_C Short  C(sp3)-C(sp2) Bond  C16    -   C17    ...       1.39 Ang.  
PLAT362_ALERT_2_C Short  C(sp3)-C(sp2) Bond  C17    -   C18    ...       1.40 Ang.  
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd.  #          2       
              C54 H60 N4 O6                                                     
   4 ALERT level A = In general: serious problem
   0 ALERT level B = Potentially serious problem
  11 ALERT level C = Check and explain
   0 ALERT level G = General alerts; check

   4 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   6 ALERT type 2 Indicator that the structure model may be wrong or deficient
   4 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 01src496 - ellipsoid plot

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