HTTP/1.1 200 OK Date: Thu, 14 Dec 2006 11:40:48 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: 2005slh1128

Bond precision: C-C = 0.0035 A Wavelength=0.71073

`Cell:`	`a=8.1800(2)`	`b=9.8839(2)`	`c=10.4172(2)`
	`alpha=90.737(1)`	`beta=101.898(1)`	`gamma=100.785(1)`

	`Calculated`	`Reported`
`Volume`	`808.42(3)`	`808.42(3)`
`Space group`	`P -1`	`P-1`
`Hall group`	`-P 1`	`?`
`Moiety formula`	`C28 H32 Cd N2 O4 P2 S4`	`?`
`Sum formula`	`C28 H32 Cd N2 O4 P2 S4`	`C28 H32 Cd N2 O4 P2 S4`
`Mr`	`763.19`	`763.14`
`Dx,g cm-3`	`1.568`	`1.568`
`Z`	`1`	`1`
`Mu (mm-1)`	`1.069`	`1.069`
`F000`	`388.0`	`388.0`
`F000'`	`388.01`
`h,k,lmax`	`10,12,13`	`10,12,13`
`Nref`	`3707`	`3694`
`Tmin,Tmax`	`0.774,0.808`	`0.740,0.815`
`Tmin'`	`0.726`

Correction method= 'MULTI-SCAN'

Data completeness= Ratio = 0.996 Theta(max)= 27.500

R(reflections)= 0.0298( 3527) wR2(reflections)= 0.0759( 3694)

S = 1.042 Npar= 172

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 B
PLAT213_ALERT_2_B Atom C13     has ADP max/min Ratio .............       4.20 prola
PLAT220_ALERT_2_B Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       3.97 Ratio
Alert level C
PLAT153_ALERT_1_C The su's on the Cell Axes are Equal (x 100000) .         20 Ang. 
PLAT154_ALERT_1_C The su's on the Cell Angles are Equal (x 10000)         100 Deg. 
PLAT165_ALERT_3_C Nr. of Status R Flagged Non-Hydrogen Atoms .....          7      
PLAT180_ALERT_3_C Check Cell Rounding: # of Values Ending with 0 =          4      
PLAT213_ALERT_2_C Atom C7      has ADP max/min Ratio .............       3.80 prola
PLAT213_ALERT_2_C Atom C8      has ADP max/min Ratio .............       3.10 prola
PLAT213_ALERT_2_C Atom C9      has ADP max/min Ratio .............       3.50 prola
PLAT213_ALERT_2_C Atom C14     has ADP max/min Ratio .............       3.50 prola
PLAT222_ALERT_3_C Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       3.07 Ratio
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for         C7     
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for        C13     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        C12     
PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor ....       3.18      
PLAT751_ALERT_4_C Bond    Calc     1.81149, Rep  1.8115(10) ......  Senseless su   
              C3   -P1      1.555   1.555                                      
PLAT751_ALERT_4_C Bond    Calc     1.36168, Rep  1.3616(19) ......  Senseless su   
              C6   -O2      1.555   1.555                                      
PLAT751_ALERT_4_C Bond    Calc     1.41670, Rep    1.417(3) ......  Senseless su   
              C9   -O2      1.555   1.555                                      
PLAT752_ALERT_4_C Angle   Calc      115.02, Rep  115.02(11) ......  Senseless su   
              O2   -C6   -C7      1.555   1.555   1.555                        
PLAT752_ALERT_4_C Angle   Calc      124.95, Rep  124.95(11) ......  Senseless su   
              O2   -C6   -C5      1.555   1.555   1.555                        
PLAT752_ALERT_4_C Angle   Calc      118.59, Rep  118.60(18) ......  Senseless su   
              C6   -O2   -C9      1.555   1.555   1.555                        
PLAT752_ALERT_4_C Angle   Calc       99.96, Rep    99.96(7) ......  Senseless su   
              O1   -P1   -C3      1.555   1.555   1.555                        
PLAT752_ALERT_4_C Angle   Calc      110.26, Rep   110.26(5) ......  Senseless su   
              C3   -P1   -S2      1.555   1.555   1.555                        
PLAT752_ALERT_4_C Angle   Calc      110.87, Rep   110.87(4) ......  Senseless su   
              C3   -P1   -S1      1.555   1.555   1.555                        
   0 ALERT level A = In general: serious problem
   2 ALERT level B = Potentially serious problem
  22 ALERT level C = Check and explain
   0 ALERT level G = General alerts; check

   2 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
  10 ALERT type 2 Indicator that the structure model may be wrong or deficient
   3 ALERT type 3 Indicator that the structure quality may be low
   9 ALERT type 4 Improvement, methodology, query or suggestion
   0 ALERT type 5 Informative message, check

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 14/11/2006; check.def file version of 13/11/2006

Datablock 2005slh1128 - ellipsoid plot

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