HTTP/1.1 200 OK Date: Thu, 14 Dec 2006 16:36:57 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: 2005slh0404

Bond precision: C-C = 0.0030 A Wavelength=0.71073

`Cell:`	`a=12.1056(6)`	`b=17.5149(11)`	`c=15.3373(12)`
	`alpha=90`	`beta=99.041(6)`	`gamma=90`

	`Calculated`	`Reported`
`Volume`	`3211.5(4)`	`3211.5(4)`
`Space group`	`P 21/n`	`P2(1)/n`
`Hall group`	`-P 2yn`	`?`
`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`	`1.579`	`1.578`
`Z`	`4`	`4`
`Mu (mm-1)`	`1.076`	`1.076`
`F000`	`1552.0`	`1552.0`
`F000'`	`1552.03`
`h,k,lmax`	`15,22,19`	`15,22,19`
`Nref`	`7353`	`7340`
`Tmin,Tmax`	`0.747,0.918`	`0.753,0.919`
`Tmin'`	`0.747`

Correction method= 'MULTI-SCAN'

Data completeness= Ratio = 0.998 Theta(max)= 27.470

R(reflections)= 0.0281( 6282) wR2(reflections)= 0.0647( 7340)

S = 1.060 Npar= 391

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
PLAT164_ALERT_4_C Nr. of Refined C-H H-Atoms in Heavy-At Struct...          4      
PLAT220_ALERT_2_C Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       2.99 Ratio
PLAT222_ALERT_3_C Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       3.32 Ratio
   0 ALERT level A = In general: serious problem
   0 ALERT level B = Potentially serious problem
   3 ALERT level C = Check and explain
   0 ALERT level G = General alerts; check

   0 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   1 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 14/11/2006; check.def file version of 13/11/2006

Datablock 2005slh0404 - ellipsoid plot

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