checkCIF/PLATON report (basic structural check)

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

Datablock: 04skc0007p-1

Bond precision: C-C = 0.0050 A Wavelength=0.71073

`Cell:`	`a=7.3760(15)`	`b=7.624(3)`	`c=10.211(3)`
	`alpha=88.86(3)`	`beta=71.015(15)`	`gamma=82.34(2)`
`Temperature:`	`120 K`

	`Calculated`	`Reported`
`Volume`	`538.0(3)`	`538.0(3)`
`Space group`	`P -1`	`P-1`
`Hall group`	`-P 1`	`?`
`Moiety formula`	`C4 H5 O6, C4 H7 N2, H2 O`	`?`
`Sum formula`	`C8 H14 N2 O7`	`C8 H14 N2 O7`
`Mr`	`250.21`	`250.21`
`Dx,g cm-3`	`1.545`	`1.545`
`Z`	`2`	`2`
`Mu (mm-1)`	`0.137`	`0.137`
`F000`	`264.0`	`264.0`
`F000'`	`264.18`
`h,k,lmax`	`9,9,12`	`9,9,12`
`Nref`	`2113`	`2055`
`Tmin,Tmax`	`0.984,0.992`	`0.984,0.992`
`Tmin'`	`0.984`

Correction method= AbsCorr=MULTI-SCAN

Data completeness= Ratio = 0.973 Theta(max)= 26.020

R(reflections)= 0.0670( 1234) wR2(reflections)= 0.1429( 2055)

S = 1.071 Npar= 161

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 A
PLAT093_ALERT_1_A No su's on H-atoms, but refinement reported as .      mixed     
Alert level C
RINTA01_ALERT_3_C  The value of Rint is greater than 0.10
            Rint given   0.144
PLAT020_ALERT_3_C The value of Rint is greater than 0.10 .........       0.14      
PLAT029_ALERT_3_C _diffrn_measured_fraction_theta_full Low .......       0.97      
PLAT340_ALERT_3_C Low Bond Precision on C-C Bonds (x 1000) Ang ...          5      
PLAT066_ALERT_1_C Predicted and Reported Transmissions Identical .          ?
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd.  #          1      
              C4 H5 O6                                                         
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd.  #          2      
              C4 H7 N2                                                         
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd.  #          3      
              H2 O                                                             
Alert level G
PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints .......          3      
PLAT793_ALERT_4_G Check the Absolute Configuration of C2     .....          R      
PLAT793_ALERT_4_G Check the Absolute Configuration of C3     .....          R      
   1 ALERT level A = In general: serious problem
   0 ALERT level B = Potentially serious problem
   8 ALERT level C = Check and explain
   3 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
   5 ALERT type 3 Indicator that the structure quality may be low
   5 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 04skc0007p-1 - ellipsoid plot

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