HTTP/1.1 200 OK Date: Thu, 29 Sep 2005 10:50:11 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: 01mel003

Bond precision: C-C = 0.0069 A Wavelength=0.71073

`Cell:`	`a=21.7299(4)`	`b=21.3998(4)`	`c=17.0880(4)`
	`alpha=90`	`beta=91.318(3)`	`gamma=90`

	`Calculated`	`Reported`
`Volume`	`7944.1(3)`	`7944.1(3)`
`Space group`	`P 21/c`	`P2(1)/c`
`Hall group`	`-P 2ybc`	`?`
`Moiety formula`	`C16 H36 N, H O4 S`	`?`
`Sum formula`	`C16 H37 N O4 S`	`C16 H37 N O4 S`
`Mr`	`339.54`	`339.53`
`Dx,g cm-3`	`1.136`	`1.136`
`Z`	`16`	`16`
`Mu (mm-1)`	`0.179`	`0.179`
`F000`	`3008.0`	`3008.0`
`F000'`	`3011.25`
`h,k,lmax`	`25,25,20`	`25,25,20`
`Nref`	`14041`	`13981`
`Tmin,Tmax`	`0.982,0.982`	`0.982,0.982`
`Tmin'`	`0.982`

Correction method= 'MULTI-SCAN'

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

R(reflections)= 0.0735( 8004) wR2(reflections)= 0.2369(13981)

S = 1.021 Npar= 810

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   1.146
            Additional refinement cycles may be required.
PLAT031_ALERT_4_A Refined Extinction Parameter within Range ......       0.00 Sigma 
PLAT080_ALERT_2_A Maximum Shift/Error ............................       1.15       
PLAT220_ALERT_2_A Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       4.55 Ratio 
PLAT220_ALERT_2_A Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       7.61 Ratio 
PLAT222_ALERT_3_A Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       5.11 Ratio 
PLAT222_ALERT_3_A Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       5.64 Ratio 
PLAT222_ALERT_3_A Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       9.31 Ratio 
PLAT241_ALERT_2_A Check High      Ueq as Compared to Neighbors for        C12     
Alert level B
PLAT220_ALERT_2_B Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       4.00 Ratio 
PLAT220_ALERT_2_B Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       4.08 Ratio 
PLAT222_ALERT_3_B Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       4.03 Ratio 
PLAT230_ALERT_2_B Hirshfeld Test Diff for    C10    -   C12     ..       8.94 su    
PLAT230_ALERT_2_B Hirshfeld Test Diff for    C11    -   C12     ..       9.08 su    
PLAT230_ALERT_2_B Hirshfeld Test Diff for    C30    -   C31     ..      15.17 su    
PLAT230_ALERT_2_B Hirshfeld Test Diff for    C39    -   C40     ..      11.83 su    
PLAT230_ALERT_2_B Hirshfeld Test Diff for    C50    -   C51     ..      11.85 su    
PLAT230_ALERT_2_B Hirshfeld Test Diff for    C51    -   C52     ..      20.06 su    
PLAT242_ALERT_2_B Check Low       Ueq as Compared to Neighbors for        C10     
PLAT242_ALERT_2_B Check Low       Ueq as Compared to Neighbors for        C50     
PLAT413_ALERT_2_B Short Inter XH3 .. XHn     H20B   ..  H52A    ..       1.96 Ang.  
PLAT413_ALERT_2_B Short Inter XH3 .. XHn     H52C   ..  H56A    ..       2.05 Ang.  
PLAT731_ALERT_1_B Bond    Calc   1.532(13), Rep    1.532(2) ......       6.50 su-Rat
              C51  -C52     1.555   1.555                                       
Alert level C
DIFMX01_ALERT_2_C  The maximum difference density is > 0.1*ZMAX*0.75
            _refine_diff_density_max given =      1.259
            Test value =      1.200
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 .          ?
PLAT097_ALERT_2_C Maximum (Positive) Residual Density ............       1.26 e/A**3
PLAT230_ALERT_2_C Hirshfeld Test Diff for    C29    -   C30     ..       5.08 su    
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        C39     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        C51     
PLAT320_ALERT_2_C Check Hybridisation of  C12    in Main Residue .          ?     
PLAT340_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ...          7       
PLAT360_ALERT_2_C Short  C(sp3)-C(sp3) Bond  C11    -   C12    ...       1.35 Ang.  
PLAT360_ALERT_2_C Short  C(sp3)-C(sp3) Bond  C31    -   C32    ...       1.38 Ang.  
PLAT360_ALERT_2_C Short  C(sp3)-C(sp3) Bond  C39    -   C40    ...       1.40 Ang.  
PLAT361_ALERT_2_C Long   C(sp3)-C(sp3) Bond  C30    -   C31    ...       1.66 Ang.  
   9 ALERT level A = In general: serious problem
  14 ALERT level B = Potentially serious problem
  13 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
  27 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 01mel003 - ellipsoid plot

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