checkCIF/PLATON report (basic structural check)

No syntax errors found.                               CIF dictionary
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Datablock: 07skc0003cmcm

Bond precision: C-C = 0.0038 A Wavelength=0.71073

`Cell:`	`a=6.8156(6)`	`b=12.7537(12)`	`c=14.1899(11)`
	`alpha=90`	`beta=90`	`gamma=90`
`Temperature:`	`120 K`

	`Calculated`	`Reported`
`Volume`	`1233.45(19)`	`1233.44(19)`
`Space group`	`C m c m`	`Cmcm`
`Hall group`	`-C 2c 2`	`?`
`Moiety formula`	`C7 H12 O4, C3 H6 N2 O`	`?`
`Sum formula`	`C10 H18 N2 O5`	`C5 H9 N O2.50`
`Mr`	`246.26`	`123.13`
`Dx,g cm-3`	`1.326`	`1.326`
`Z`	`4`	`8`
`Mu (mm-1)`	`0.106`	`0.106`
`F000`	`528.0`	`528.0`
`F000'`	`528.30`
`h,k,lmax`	`8,16,18`	`8,16,18`
`Nref`	`804`	`800`
`Tmin,Tmax`	`0.991,0.999`	`0.984,0.999`
`Tmin'`	`0.984`

Correction method= AbsCorr=MULTI-SCAN

Data completeness= Ratio = 0.995 Theta(max)= 27.480

R(reflections)= 0.0591( 578) wR2(reflections)= 0.1285( 800)

S = 1.170 Npar= 55

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
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 .          ?
PLAT076_ALERT_1_C Occupancy       0.50 less than 1.0 for Sp.pos  .        H4A      
PLAT076_ALERT_1_C Occupancy       0.50 less than 1.0 for Sp.pos  .        H4B      
PLAT764_ALERT_4_C Overcomplete CIF Bond List Detected (Rep/Expd) .       1.22 Ratio
   0 ALERT level A = In general: serious problem
   0 ALERT level B = Potentially serious problem
   6 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
   0 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 29/04/2008; check.def file version of 22/04/2008

Datablock 07skc0003cmcm - ellipsoid plot

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