HTTP/1.1 200 OK Date: Fri, 16 Mar 2007 13:20:34 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: 2007src0325

Bond precision: C-C = 0.0022 A Wavelength=0.71073

`Cell:`	`a=11.0751(2)`	`b=4.9441(1)`	`c=22.8470(5)`
	`alpha=90`	`beta=97.556(1)`	`gamma=90`

	`Calculated`	`Reported`
`Volume`	`1240.16(4)`	`1240.16(4)`
`Space group`	`P 21/n`	`P2(1)/n`
`Hall group`	`-P 2yn`	`?`
`Moiety formula`	`C7 H6 O3, C6 H6 N2 O`	`?`
`Sum formula`	`C13 H12 N2 O4`	`C6.50 H6 N O2`
`Mr`	`260.25`	`130.12`
`Dx,g cm-3`	`1.394`	`1.394`
`Z`	`4`	`8`
`Mu (mm-1)`	`0.105`	`0.105`
`F000`	`544.0`	`544.0`
`F000'`	`544.29`
`h,k,lmax`	`14,6,29`	`14,6,29`
`Nref`	`2865`	`2853`
`Tmin,Tmax`	`0.996,0.999`	`0.954,0.999`
`Tmin'`	`0.954`

Correction method= 'MULTI-SCAN'

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

R(reflections)= 0.0461( 2214) wR2(reflections)= 0.1226( 2853)

S = 1.030 Npar= 182

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
CRYSC01_ALERT_1_C The word below has not been recognised as a standard
            identifier.
            needle
CRYSC01_ALERT_1_C No recognised colour has been given for crystal colour.
PLAT041_ALERT_1_C Calc. and Rep. SumFormula Strings    Differ ....          ?
PLAT045_ALERT_1_C Calculated and Reported Z Differ by ............       0.50 Ratio
PLAT066_ALERT_1_C Predicted and Reported Transmissions Identical .          ?
PLAT180_ALERT_3_C Check Cell Rounding: # of Values Ending with 0 =          3      
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd.  #          1      
              C7 H6 O3                                                         
   0 ALERT level A = In general: serious problem
   0 ALERT level B = Potentially serious problem
   7 ALERT level C = Check and explain
   0 ALERT level G = General alerts; check

   5 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   0 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 2007src0325 - ellipsoid plot

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