checkCIF/PLATON report (basic structural check)

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

Datablock: 07skc0016p-1

Bond precision: C-C = 0.0031 A Wavelength=0.71073

`Cell:`	`a=5.7652(4)`	`b=8.2911(5)`	`c=9.0772(4)`
	`alpha=87.558(4)`	`beta=73.569(4)`	`gamma=81.599(3)`
`Temperature:`	`120 K`

	`Calculated`	`Reported`
`Volume`	`411.70(4)`	`411.70(4)`
`Space group`	`P -1`	`P-1`
`Hall group`	`-P 1`	`?`
`Moiety formula`	`C4 H6 O4, C4 H4 O4, 2(C2 H8 N O)`	`?`
`Sum formula`	`C12 H26 N2 O10`	`C6 H13 N O5`
`Mr`	`358.35`	`179.17`
`Dx,g cm-3`	`1.445`	`1.445`
`Z`	`1`	`2`
`Mu (mm-1)`	`0.126`	`0.000`
`F000`	`192.0`	`192.0`
`F000'`	`192.13`
`h,k,lmax`	`7,10,11`	`7,10,11`
`Nref`	`1892`	`1868`
`Tmin,Tmax`		`0.983,0.999`
`Tmin'`

Correction method= AbsCorr=MULTI-SCAN

Data completeness= Ratio = 0.987 Theta(max)= 27.480

R(reflections)= 0.0617( 1418) wR2(reflections)= 0.1267( 1868)

S = 1.131 Npar= 106

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
PLAT165_ALERT_3_C Nr. of Status R Flagged Non-Hydrogen Atoms .....          2      
PLAT041_ALERT_1_C Calc. and Rep. SumFormula Strings    Differ ....          ?
PLAT045_ALERT_1_C Calculated and Reported Z Differ by ............       0.50 Ratio
PLAT480_ALERT_4_C Long H...A H-Bond Reported H24C   ..  O31A    ..       2.64 Ang. 
PLAT751_ALERT_4_C Bond    Calc     1.23363, Rep    1.233(2) ......  Senseless su   
              C1   -O1A     1.555   1.555                                      
PLAT751_ALERT_4_C Bond    Calc     1.29270, Rep    1.293(2) ......  Senseless su   
              C1   -O1B     1.555   1.555                                      
PLAT752_ALERT_4_C Angle   Calc      122.78, Rep  122.79(19) ......  Senseless su   
              O1A  -C1   -O1B     1.555   1.555   1.555                        
PLAT752_ALERT_4_C Angle   Calc      120.98, Rep  121.00(18) ......  Senseless su   
              O1A  -C1   -C2      1.555   1.555   1.555                        
PLAT752_ALERT_4_C Angle   Calc      116.23, Rep  116.20(17) ......  Senseless su   
              O1B  -C1   -C2      1.555   1.555   1.555                        
PLAT757_ALERT_4_C D...A   Calc     2.46525, Rep  2.4653(19) ......  Senseless su   
              O31A -O1B     1.555   1.555                                      
PLAT757_ALERT_4_C D...A   Calc     2.80564, Rep    2.805(2) ......  Senseless su   
              N24  -O1A     1.555   1.454                                      
PLAT757_ALERT_4_C D...A   Calc     2.69599, Rep  2.6959(19) ......  Senseless su   
              O21  -O1B     1.555   1.554                                      
   0 ALERT level A = In general: serious problem
   0 ALERT level B = Potentially serious problem
  12 ALERT level C = Check and explain
   0 ALERT level G = General alerts; check

   2 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
   9 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 07skc0016p-1 - ellipsoid plot

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