checkCIF/PLATON report (basic structural check)

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

Datablock: 06skc0047p-1

Bond precision: C-C = 0.0091 A Wavelength=0.71073

`Cell:`	`a=8.1285(6)`	`b=9.1297(7)`	`c=13.7387(11)`
	`alpha=89.781(4)`	`beta=89.170(4)`	`gamma=79.782(5)`
`Temperature:`	`120 K`

	`Calculated`	`Reported`
`Volume`	`1003.28(13)`	`1003.28(13)`
`Space group`	`P -1`	`P-1`
`Hall group`	`-P 1`	`?`
`Moiety formula`	`C5 H8 O4, C5 H6 O4, 2(C4 H7 N2)`	`?`
`Sum formula`	`C18 H28 N4 O8`	`C18 H28 N4 O8`
`Mr`	`428.44`	`428.44`
`Dx,g cm-3`	`1.418`	`1.418`
`Z`	`2`	`2`
`Mu (mm-1)`	`0.112`	`0.112`
`F000`	`456.0`	`456.0`
`F000'`	`456.25`
`h,k,lmax`	`10,11,17`	`10,11,17`
`Nref`	`4602`	`4591`
`Tmin,Tmax`	`0.992,0.996`	`0.989,0.996`
`Tmin'`	`0.989`

Correction method= AbsCorr=MULTI-SCAN

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

R(reflections)= 0.1381( 2970) wR2(reflections)= 0.3389( 4591)

S = 1.094 Npar= 276

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
DIFMX01_ALERT_2_B  The maximum difference density is > 0.1*ZMAX*1.00
            _refine_diff_density_max given =      1.166
            Test value =      0.800
PLAT097_ALERT_2_B Maximum (Positive) Residual Density ............       1.17 e/A**
Alert level C
DIFMN02_ALERT_2_C  The minimum difference density is < -0.1*ZMAX*0.75
            _refine_diff_density_min given =     -0.615
            Test value =     -0.600
DIFMN03_ALERT_1_C  The minimum difference density is < -0.1*ZMAX*0.75
            The relevant atom site should be identified.
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   0.138
RFACR01_ALERT_3_C  The value of the weighted R factor is > 0.25
            Weighted R factor given   0.339
RINTA01_ALERT_3_C  The value of Rint is greater than 0.10
            Rint given   0.124
PLAT020_ALERT_3_C The value of Rint is greater than 0.10 .........       0.12      
PLAT082_ALERT_2_C High R1 Value ..................................       0.14      
PLAT084_ALERT_2_C High R2 Value ..................................       0.34      
PLAT098_ALERT_2_C Minimum (Negative) Residual Density ............      -0.62 e/A**
PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor ....       2.38      
PLAT340_ALERT_3_C Low Bond Precision on C-C Bonds (x 1000) Ang ...          9      
PLAT432_ALERT_2_C Short Inter X...Y Contact  O5A    ..  C26     ..       2.94 Ang. 
PLAT066_ALERT_1_C Predicted and Reported Transmissions Identical .          ?
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd.  #          2      
              C5 H6 O4                                                         
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd.  #          3      
              C4 H7 N2                                                         
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd.  #          4      
              C4 H7 N2                                                         
   0 ALERT level A = In general: serious problem
   2 ALERT level B = Potentially serious problem
  17 ALERT level C = Check and explain
   0 ALERT level G = General alerts; check

   3 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   8 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 06skc0047p-1 - ellipsoid plot

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