HTTP/1.1 200 OK Date: Wed, 21 Sep 2005 14:29:17 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: 01src831

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

`Cell:`	`a=11.7592(4)`	`b=25.9714(9)`	`c=12.6411(5)`
	`alpha=90`	`beta=96.581(2)`	`gamma=90`

	`Calculated`	`Reported`
`Volume`	`3835.2(2)`	`3835.2(2)`
`Space group`	`P 21/n`	`P2(1)/n`
`Hall group`	`-P 2yn`	`?`
`Moiety formula`	`C42 H48 O8`	`?`
`Sum formula`	`C42 H48 O8`	`C42 H48 O8`
`Mr`	`680.80`	`680.80`
`Dx,g cm-3`	`1.179`	`1.179`
`Z`	`4`	`4`
`Mu (mm-1)`	`0.081`	`0.081`
`F000`	`1456.0`	`1456.0`
`F000'`	`1456.73`
`h,k,lmax`	`13,30,15`	`13,30,15`
`Nref`	`6766`	`6703`
`Tmin,Tmax`	`0.993,0.994`	`0.992,0.994`
`Tmin'`	`0.992`

Correction method= 'MULTI-SCAN'

Data completeness= Ratio = 0.99 Theta(max)= 25.02

R(reflections)= 0.0726( 3374) wR2(reflections)= 0.1925( 6703)

S = 1.063 Npar= 454

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
SHFSU01_ALERT_2_A  The absolute value of parameter shift to su ratio > 0.20
            Absolute value of the parameter shift to su ratio given   0.232
            Additional refinement cycles may be required.
PLAT080_ALERT_2_A Maximum Shift/Error ............................       0.23       
PLAT093_ALERT_1_A No su's on H-atoms, but refinement reported as .      mixed     
Alert level B
DIFMX01_ALERT_2_B  The maximum difference density is > 0.1*ZMAX*1.00
            _refine_diff_density_max given =      1.226
            Test value =      0.800
PLAT094_ALERT_2_B Ratio of Maximum / Minimum Residual Density ....       4.32       
PLAT097_ALERT_2_B Maximum (Positive) Residual Density ............       1.23 e/A**3
PLAT220_ALERT_2_B Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       3.72 Ratio 
PLAT222_ALERT_3_B Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       4.06 Ratio 
Alert level C
DIFMX02_ALERT_1_C  The maximum difference density is > 0.1*ZMAX*0.75
            The relevant atom site should be identified.
PLAT066_ALERT_1_C Predicted and Reported Transmissions Identical .          ?
PLAT340_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ...          5       
PLAT601_ALERT_2_C Structure Contains Solvent Accessible VOIDS of .      38.00 A**3  
PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........          3       
   3 ALERT level A = In general: serious problem
   5 ALERT level B = Potentially serious problem
   5 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
   7 ALERT type 2 Indicator that the structure model may be wrong or deficient
   2 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 01src831 - ellipsoid plot

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