checkCIF/PLATON report (basic structural check)

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

Datablock: 07skc0008c2c

Bond precision: C-C = 0.0070 A Wavelength=0.71073

`Cell:`	`a=24.5889(15)`	`b=4.5855(3)`	`c=18.7275(14)`
	`alpha=90`	`beta=123.022(4)`	`gamma=90`
`Temperature:`	`120 K`

	`Calculated`	`Reported`
`Volume`	`1770.5(2)`	`1770.5(2)`
`Space group`	`C 2/c`	`C2/c`
`Hall group`	`-C 2yc`	`?`
`Moiety formula`	`C6 H18 N2, C7 H10 O4, 2(H2 O)`	`?`
`Sum formula`	`C13 H32 N2 O6`	`C13 H32 N2 O6`
`Mr`	`312.41`	`312.41`
`Dx,g cm-3`	`1.172`	`1.172`
`Z`	`4`	`4`
`Mu (mm-1)`	`0.091`	`0.091`
`F000`	`688.0`	`688.0`
`F000'`	`688.37`
`h,k,lmax`	`31,5,24`	`31,5,24`
`Nref`	`2014`	`1999`
`Tmin,Tmax`	`0.990,0.999`	`0.983,0.999`
`Tmin'`	`0.983`

Correction method= AbsCorr=MULTI-SCAN

Data completeness= Ratio = 0.993 Theta(max)= 27.480

R(reflections)= 0.1036( 1148) wR2(reflections)= 0.1950( 1999)

S = 1.128 Npar= 105

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
RFACG01_ALERT_3_C  The value of the R factor is > 0.10
            R factor given   0.104
RINTA01_ALERT_3_C  The value of Rint is greater than 0.10
            Rint given   0.115
PLAT020_ALERT_3_C The value of Rint is greater than 0.10 .........       0.12      
PLAT340_ALERT_3_C Low Bond Precision on C-C Bonds (x 1000) Ang ...          7      
PLAT066_ALERT_1_C Predicted and Reported Transmissions Identical .          ?
PLAT731_ALERT_1_C Bond    Calc     0.85(4), Rep   0.845(18) ......       2.22 su-Ra
              O1W  -H1W     1.555   1.555                                      
PLAT731_ALERT_1_C Bond    Calc     0.84(7), Rep   0.832(19) ......       3.68 su-Ra
              O1W  -H2W     1.555   1.555                                      
PLAT735_ALERT_1_C D-H     Calc     0.84(7), Rep   0.832(19) ......       3.68 su-Ra
              O1W  -H2W     1.555   1.555                                      
PLAT735_ALERT_1_C D-H     Calc     0.85(4), Rep   0.845(18) ......       2.22 su-Ra
              O1W  -H1W     1.555   1.555                                      
PLAT736_ALERT_1_C H...A   Calc     1.92(6), Rep     1.92(2) ......       3.00 su-Ra
              H2W  -O1A     1.555   1.555                                      
PLAT764_ALERT_4_C Overcomplete CIF Bond List Detected (Rep/Expd) .       1.11 Ratio
Alert level G
ABSTM02_ALERT_3_G  When printed, the submitted absorption T values will be
            replaced by the scaled T values. Since the ratio of scaled T's
            is identical to the ratio of reported T values, the scaling
            does not imply a change to the absorption corrections used in
            the study.
            Ratio of Tmax expected/reported      1.000
            Tmax scaled      0.999 Tmin scaled      0.983
PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints .......          3      
   0 ALERT level A = In general: serious problem
   0 ALERT level B = Potentially serious problem
  11 ALERT level C = Check and explain
   2 ALERT level G = General alerts; check

   6 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
   6 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 07skc0008c2c - ellipsoid plot

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