checkCIF/PLATON report (basic structural check)

No syntax errors found.                               CIF dictionary
Please wait while processing ....                     Interpreting this report

Datablock: 2007may0013

Bond precision: C-C = 0.0046 A Wavelength=0.71073

`Cell:`	`a=11.2506(4)`	`b=7.8725(4)`	`c=10.5817(4)`
	`alpha=90`	`beta=115.098(2)`	`gamma=90`

	`Calculated`	`Reported`
`Volume`	`848.74(6)`	`848.74(6)`
`Space group`	`P 21/c`	`P2(1)/c`
`Hall group`	`-P 2ybc`	`?`
`Moiety formula`	`C8 H5 N O4, H2 O`	`?`
`Sum formula`	`C8 H7 N O5`	`C8 H7 N O5`
`Mr`	`197.15`	`197.15`
`Dx,g cm-3`	`1.543`	`1.543`
`Z`	`4`	`4`
`Mu (mm-1)`	`0.131`	`0.131`
`F000`	`408.0`	`408.0`
`F000'`	`408.28`
`h,k,lmax`	`14,10,13`	`14,10,13`
`Nref`	`1943`	`1940`
`Tmin,Tmax`	`0.995,0.997`	`0.995,0.997`
`Tmin'`	`0.995`

Correction method= AbsCorr=MULTI-SCAN

Data completeness= Ratio = 0.998 Theta(max)= 27.480

R(reflections)= 0.0724( 1266) wR2(reflections)= 0.1428( 1940)

S = 1.115 Npar= 139

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
PLAT066_ALERT_1_C Predicted and Reported Transmissions Identical .          ?
PLAT153_ALERT_1_C The su's on the Cell Axes   are Equal (x 100000)         40 Ang. 
PLAT222_ALERT_3_C Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       3.20 Ratio
PLAT340_ALERT_3_C Low Bond Precision on C-C Bonds (x 1000) Ang ...          5      
PLAT731_ALERT_1_C Bond    Calc     0.86(5), Rep     0.86(2) ......       2.50 su-Ra
              O1   -H1O     1.555   1.555                                      
PLAT731_ALERT_1_C Bond    Calc     0.84(5), Rep     0.84(2) ......       2.50 su-Ra
              O1S  -H1S     1.555   1.555                                      
PLAT731_ALERT_1_C Bond    Calc     0.83(4), Rep   0.841(19) ......       2.11 su-Ra
              O1S  -H2S     1.555   1.555                                      
Alert level G
PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints .......          3      
   0 ALERT level A = In general: serious problem
   0 ALERT level B = Potentially serious problem
   7 ALERT level C = Check and explain
   1 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
   3 ALERT type 3 Indicator that the structure quality may be low
   0 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 27/11/2007; check.def file version of 27/11/2007

Datablock 2007may0013 - ellipsoid plot

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