checkCIF/PLATON report (basic structural check)

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

Datablock: 06skc0075p-1

Bond precision: C-C = 0.0075 A Wavelength=0.71073

`Cell:`	`a=10.0617(6)`	`b=10.7224(6)`	`c=12.7612(8)`
	`alpha=90.665(3)`	`beta=105.835(3)`	`gamma=99.831(3)`
`Temperature:`	`120 K`

	`Calculated`	`Reported`
`Volume`	`1302.59(14)`	`1302.59(13)`
`Space group`	`P -1`	`P-1`
`Hall group`	`-P 1`	`?`
`Moiety formula`	`2(C6 H7 N O3 S), C6 H6 N O3 S, C4 H10 N`	`?`
`Sum formula`	`C22 H30 N4 O9 S3`	`C22 H30 N4 O9 S3`
`Mr`	`590.71`	`590.68`
`Dx,g cm-3`	`1.506`	`1.506`
`Z`	`2`	`2`
`Mu (mm-1)`	`0.344`	`0.344`
`F000`	`620.0`	`620.0`
`F000'`	`621.04`
`h,k,lmax`	`13,13,16`	`13,13,16`
`Nref`	`5962`	`5944`
`Tmin,Tmax`	`0.964,0.993`	`0.953,0.993`
`Tmin'`	`0.953`

Correction method= AbsCorr=MULTI-SCAN

Data completeness= Ratio = 0.997 Theta(max)= 27.480

R(reflections)= 0.0848( 3976) wR2(reflections)= 0.1711( 5944)

S = 1.101 Npar= 345

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
PLAT411_ALERT_2_B Short Inter H...H Contact  H5     ..  H25A    ..       2.06 Ang. 
Alert level C
RINTA01_ALERT_3_C  The value of Rint is greater than 0.10
            Rint given   0.121
PLAT020_ALERT_3_C The value of Rint is greater than 0.10 .........       0.12      
PLAT222_ALERT_3_C Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       3.63 Ratio
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for        C24     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        N21     
PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor ....       2.08      
PLAT340_ALERT_3_C Low Bond Precision on C-C Bonds (x 1000) Ang ...          7      
PLAT417_ALERT_2_C Short Inter D-H..H-D       H2B    ..  H32A    ..       2.10 Ang. 
PLAT066_ALERT_1_C Predicted and Reported Transmissions Identical .          ?
PLAT154_ALERT_1_C The su's on the Cell Angles are Equal  (x 10000)        300 Deg. 
PLAT480_ALERT_4_C Long H...A H-Bond Reported H32C   ..  S41     ..       3.02 Ang. 
   0 ALERT level A = In general: serious problem
   1 ALERT level B = Potentially serious problem
  11 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
   5 ALERT type 2 Indicator that the structure model may be wrong or deficient
   4 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 06skc0075p-1 - ellipsoid plot

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