checkCIF/PLATON report (basic structural check)

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

Datablock: 06skc0064p-1

Bond precision: C-C = 0.0039 A Wavelength=0.71073

`Cell:`	`a=9.2652(6)`	`b=10.5292(10)`	`c=10.5973(10)`
	`alpha=105.47(5)`	`beta=99.121(5)`	`gamma=93.957(5)`
`Temperature:`	`120 K`

	`Calculated`	`Reported`
`Volume`	`977.0(3)`	`977.01(15)`
`Space group`	`P -1`	`P-1`
`Hall group`	`-P 1`	`?`
`Moiety formula`	`C4 H12 N, C4 H3 O4`	`?`
`Sum formula`	`C8 H15 N O4`	`C8 H15 N O4`
`Mr`	`189.21`	`189.21`
`Dx,g cm-3`	`1.286`	`1.286`
`Z`	`4`	`4`
`Mu (mm-1)`	`0.103`	`0.103`
`F000`	`408.0`	`408.0`
`F000'`	`408.24`
`h,k,lmax`	`12,13,13`	`12,13,13`
`Nref`	`4485`	`4473`
`Tmin,Tmax`	`0.982,0.987`	`0.982,0.987`
`Tmin'`	`0.982`

Correction method= AbsCorr=MULTI-SCAN

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

R(reflections)= 0.0657( 2463) wR2(reflections)= 0.1821( 4473)

S = 1.031 Npar= 289

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
CELLV02_ALERT_1_A  The supplied cell volume s.u. differs from that
            calculated from the cell parameter s.u.'s by > 8
            Calculated cell volume su =      29.46
            Cell volume su given      =      15.00
Alert level C
PLAT220_ALERT_2_C Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       2.88 Ratio
PLAT222_ALERT_3_C Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       3.74 Ratio
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for       C44A     
PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor ....       2.06      
PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor ....       2.28      
PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor ....       2.24      
PLAT301_ALERT_3_C Main Residue  Disorder .........................      16.00 Perc.
PLAT432_ALERT_2_C Short Inter X...Y Contact  C34    ..  C34     ..       3.16 Ang. 
PLAT066_ALERT_1_C Predicted and Reported Transmissions Identical .          ?
PLAT152_ALERT_1_C Supplied and Calc Volume s.u. Inconsistent .....          ?
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd.  #          1      
              C4 H12 N                                                         
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd.  #          2      
              C4 H12 N                                                         
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd.  #          3      
              C4 H3 O4                                                         
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd.  #          4      
              C4 H3 O4                                                         
   1 ALERT level A = In general: serious problem
   0 ALERT level B = Potentially serious problem
  14 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
   6 ALERT type 2 Indicator that the structure model may be wrong or deficient
   2 ALERT type 3 Indicator that the structure quality may be low
   4 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 06skc0064p-1 - ellipsoid plot

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