checkCIF/PLATON report (basic structural check)

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

Datablock: 2008skc0001

Bond precision: C-C = 0.0020 A Wavelength=0.71073

`Cell:`	`a=6.9980(3)`	`b=8.3790(3)`	`c=9.2500(3)`
	`alpha=116.302(2)`	`beta=101.825(2)`	`gamma=91.149(2)`
`Temperature:`	`120 K`

	`Calculated`	`Reported`
`Volume`	`472.10(3)`	`472.10(3)`
`Space group`	`P -1`	`P-1`
`Hall group`	`-P 1`	`?`
`Moiety formula`	`0.25(C16 H20 N4), C6 H5 O8, 2(C3 H5 N2)`	`?`
`Sum formula`	`C16 H20 N5 O8`	`C16 H20 N5 O8`
`Mr`	`410.37`	`410.37`
`Dx,g cm-3`	`1.443`	`1.443`
`Z`	`1`	`1`
`Mu (mm-1)`	`0.117`	`0.117`
`F000`	`215.0`	`215.0`
`F000'`	`215.12`
`h,k,lmax`	`9,10,12`	`9,10,12`
`Nref`	`2158`	`2155`
`Tmin,Tmax`	`0.987,0.992`	`0.978,0.992`
`Tmin'`	`0.978`

Correction method= AbsCorr=MULTI-SCAN

Data completeness= Ratio = 0.999 Theta(max)= 27.480

R(reflections)= 0.0447( 1691) wR2(reflections)= 0.1109( 2155)

S = 1.036 Npar= 150

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
PLAT220_ALERT_2_A Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       5.00 Ratio
PLAT432_ALERT_2_A Short Inter X...Y Contact  O1B    ..  N45     ..       2.71 Ang. 
PLAT093_ALERT_1_A No su's on H-atoms, but refinement reported as .      mixed     
Alert level B
PLAT222_ALERT_3_B Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       5.00 Ratio
PLAT222_ALERT_3_B Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       4.12 Ratio
PLAT432_ALERT_2_B Short Inter X...Y Contact  O1B    ..  C35     ..       2.77 Ang. 
Alert level C
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for        C33     
PLAT301_ALERT_3_C Main Residue  Disorder .........................      15.00 Perc.
PLAT432_ALERT_2_C Short Inter X...Y Contact  O1B    ..  C33     ..       3.00 Ang. 
PLAT066_ALERT_1_C Predicted and Reported Transmissions Identical .          ?
PLAT153_ALERT_1_C The su's on the Cell Axes   are Equal (x 100000)         30 Ang. 
PLAT154_ALERT_1_C The su's on the Cell Angles are Equal  (x 10000)        200 Deg. 
PLAT180_ALERT_4_C Check Cell Rounding: # of Values Ending with 0 =          3      
PLAT720_ALERT_4_C Number of Unusual/Non-Standard Labels ..........          2      
PLAT751_ALERT_4_C Bond    Calc     1.23000, Rep  1.2293(11) ......  Senseless su   
              O3B  -H3B     1.555   1.555                                      
PLAT752_ALERT_4_C Angle   Calc      111.00, Rep  111.48(11) ......  Senseless su   
              C3   -O3B  -H3B     1.555   1.555   1.555                        
PLAT755_ALERT_4_C D-H     Calc     1.23000, Rep  1.2293(11) ......  Senseless su   
              O3B  -H3B     1.555   1.555                                      
PLAT755_ALERT_4_C D-H     Calc     1.23000, Rep  1.2293(11) ......  Senseless su   
              O3B  -H3B     1.555   1.555                                      
PLAT756_ALERT_4_C H...A   Calc     1.23000, Rep  1.2293(11) ......  Senseless su   
              H3B  -O3B     1.555   2.668                                      
PLAT756_ALERT_4_C H...A   Calc     2.44000, Rep  2.4445(12) ......  Senseless su   
              H3B  -O3A     1.555   2.668                                      
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd.  #          1      
              C16 H20 N4                                                       
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd.  #          2      
              C6 H5 O8                                                         
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd.  #          3      
              C3 H5 N2                                                         
Alert level G
PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints .......         91      
   3 ALERT level A = In general: serious problem
   3 ALERT level B = Potentially serious problem
  17 ALERT level C = Check and explain
   1 ALERT level G = General alerts; check

   4 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
  11 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 2008skc0001 - ellipsoid plot

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