checkCIF/PLATON report (basic structural check)

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

Datablock: 06skc0037p-1

Bond precision: C-C = 0.0086 A Wavelength=0.71073

`Cell:`	`a=5.8219(3)`	`b=7.4643(6)`	`c=9.8058(7)`
	`alpha=79.046(3)`	`beta=77.621(4)`	`gamma=81.676(4)`
`Temperature:`	`120 K`

	`Calculated`	`Reported`
`Volume`	`406.22(5)`	`406.22(5)`
`Space group`	`P -1`	`P-1`
`Hall group`	`-P 1`	`?`
`Moiety formula`	`C6 H8 O4, 2(C4 H10 N O)`	`?`
`Sum formula`	`C14 H28 N2 O6`	`C14 H28 N2 O6`
`Mr`	`320.38`	`320.38`
`Dx,g cm-3`	`1.310`	`1.310`
`Z`	`1`	`1`
`Mu (mm-1)`	`0.102`	`0.102`
`F000`	`174.0`	`174.0`
`F000'`	`174.10`
`h,k,lmax`	`7,9,12`	`7,9,12`
`Nref`	`1868`	`1859`
`Tmin,Tmax`	`0.993,0.996`	`0.988,0.996`
`Tmin'`	`0.988`

Correction method= AbsCorr=MULTI-SCAN

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

R(reflections)= 0.1403( 1325) wR2(reflections)= 0.3773( 1859)

S = 1.118 Npar= 101

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 B
RFACR01_ALERT_3_B  The value of the weighted R factor is > 0.35
            Weighted R factor given   0.377
PLAT084_ALERT_2_B High R2 Value ..................................       0.38      
Alert level C
DIFMX01_ALERT_2_C  The maximum difference density is > 0.1*ZMAX*0.75
            _refine_diff_density_max given =      0.683
            Test value =      0.600
DIFMX02_ALERT_1_C  The maximum difference density is > 0.1*ZMAX*0.75
            The relevant atom site should be identified.
RFACG01_ALERT_3_C  The value of the R factor is > 0.10
            R factor given   0.140
RINTA01_ALERT_3_C  The value of Rint is greater than 0.10
            Rint given   0.108
PLAT020_ALERT_3_C The value of Rint is greater than 0.10 .........       0.11      
PLAT082_ALERT_2_C High R1 Value ..................................       0.14      
PLAT097_ALERT_2_C Maximum (Positive) Residual Density ............       0.68 e/A**
PLAT340_ALERT_3_C Low Bond Precision on C-C Bonds (x 1000) Ang ...          9      
PLAT031_ALERT_4_C Refined Extinction Parameter within Range ......       3.25 Sigma
PLAT066_ALERT_1_C Predicted and Reported Transmissions Identical .          ?
PLAT480_ALERT_4_C Long H...A H-Bond Reported H21A   ..  O1B     ..       2.64 Ang. 
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd.  #          1      
              C6 H8 O4                                                         
   0 ALERT level A = In general: serious problem
   2 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
   4 ALERT type 2 Indicator that the structure model may be wrong or deficient
   5 ALERT type 3 Indicator that the structure quality may be low
   3 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 06skc0037p-1 - ellipsoid plot

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