HTTP/1.1 200 OK Date: Fri, 15 Jun 2007 12:12:37 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: 2007src0655

Bond precision: C-C = 0.0021 A Wavelength=0.71073

`Cell:`	`a=8.2012(1)`	`b=9.0665(1)`	`c=12.8131(1)`
	`alpha=83.344(1)`	`beta=84.013(1)`	`gamma=72.530(1)`

	`Calculated`	`Reported`
`Volume`	`900.23(2)`	`900.23(2)`
`Space group`	`P -1`	`P-1`
`Hall group`	`-P 1`	`?`
`Moiety formula`	`C9 H18 Cl4 N3 O2 P3`	`?`
`Sum formula`	`C9 H18 Cl4 N3 O2 P3`	`C9 H18 Cl4 N3 O2 P3`
`Mr`	`434.97`	`434.97`
`Dx,g cm-3`	`1.605`	`1.605`
`Z`	`2`	`2`
`Mu (mm-1)`	`0.929`	`0.929`
`F000`	`444.0`	`444.0`
`F000'`	`445.89`
`h,k,lmax`	`10,11,16`	`10,11,16`
`Nref`	`4143`	`4131`
`Tmin,Tmax`	`0.895,0.955`	`0.851,0.955`
`Tmin'`	`0.846`

Correction method= AbsCorr=MULTI-SCAN

Data completeness= Ratio = 0.997 Theta(max)= 27.500

R(reflections)= 0.0235( 3865) wR2(reflections)= 0.0630( 4131)

S = 1.064 Npar= 192

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 C
PLAT143_ALERT_4_C su on c - Axis Small or Missing (x 100000) .....         10 Ang. 
PLAT153_ALERT_1_C The su's on the Cell Axes   are Equal (x 100000)         10 Ang. 
PLAT154_ALERT_1_C The su's on the Cell Angles are Equal  (x 10000)        100 Deg. 
PLAT180_ALERT_3_C Check Cell Rounding: # of Values Ending with 0 =          6      
PLAT220_ALERT_2_C Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       2.72 Ratio
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ......      34.32 Deg. 
              N1   -P1   -P2      1.555   1.555   1.555                        
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ......      34.36 Deg. 
              N1   -P2   -P1      1.555   1.555   1.555                        
Alert level G
PLAT793_ALERT_1_G Check the Absolute Configuration of P1     = ...          R      
PLAT793_ALERT_1_G Check the Absolute Configuration of P2     = ...          S      
   0 ALERT level A = In general: serious problem
   0 ALERT level B = Potentially serious problem
   7 ALERT level C = Check and explain
   2 ALERT level G = General alerts; check

   4 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
   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 23/04/2007; check.def file version of 23/04/2007

Datablock 2007src0655 - ellipsoid plot

Download CIF editor (enCIFer) from the CCDC
Test a new CIF entry