checkCIF/PLATON report

No syntax errors found.                               CIF dictionary
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Datablock: P3_VT_300-350K_01_340_00

Bond precision: C-C = 0.0015 A Wavelength=0.71073

`Cell:`	`a=7.2305(5)`	`b=8.7321(5)`	`c=21.7781(10)`
	`alpha=90`	`beta=96.428(5)`	`gamma=90`
`Temperature:`	`340 K`

	`Calculated`	`Reported`
`Volume`	`1366.37(14)`	`1366.37(14)`
`Space group`	`P 21/c`	`P 1 21/c 1`
`Hall group`	`-P 2ybc`	`-P 2ybc`
`Moiety formula`	`C5 H14 N8, C O3, 2(H2 O)`	`C5 H14 N8, C O3, 2(H2 O)`
`Sum formula`	`C6 H18 N8 O5`	`C6 H18 N8 O5`
`Mr`	`282.28`	`282.26`
`Dx,g cm-3`	`1.372`	`1.372`
`Z`	`4`	`4`
`Mu (mm-1)`	`0.117`	`0.117`
`F000`	`600.0`	`600.5`
`F000'`	`600.28`
`h,k,lmax`	`10,12,31`	`10,12,30`
`Nref`	`4188`	`4078`
`Tmin,Tmax`	`0.974,0.983`	`0.710,1.000`
`Tmin'`	`0.966`

Correction method= # Reported T Limits: Tmin=0.710 Tmax=1.000 AbsCorr = MULTI-SCAN

Data completeness= 0.974 Theta(max)= 30.540

R(reflections)= 0.0336( 2481) wR2(reflections)= 0.0589( 4078)

S = 1.128 Npar= 335

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
PLAT919_ALERT_3_B Reflection # Likely Affected by the Beamstop ...          1 Check 
                0  0  2,                                                        
Alert level C
PLAT031_ALERT_4_C Refined Extinction Parameter Within Range of ...      2.600 Sigma 
PLAT250_ALERT_2_C Large U3/U1 Ratio for <U(i,j)> Tensor(Resd    1)        2.2 Note  
PLAT906_ALERT_3_C Large K Value in the Analysis of Variance ......      2.532 Check 
PLAT934_ALERT_3_C Number of (Iobs-Icalc)/Sigma(W) > 10 Outliers ..          1 Check 
                0  0  2,                                                        
Alert level G
PLAT068_ALERT_1_G Reported F000 Differs from Calcd (or Missing)...     Please Check 
PLAT720_ALERT_4_G Number of Unusual/Non-Standard Labels ..........          2 Note  
              H2D1    H2E1                                                      
PLAT802_ALERT_4_G CIF Input Record(s) with more than 80 Characters          1 Info  
PLAT883_ALERT_1_G Absent Datum for _atom_sites_solution_primary ..     Please Do !  
PLAT912_ALERT_4_G Missing # of FCF Reflections Above STh/L=  0.600        112 Note  
PLAT969_ALERT_5_G The 'Henn et al.' R-Factor-gap value ...........      1.449 Note  
              Predicted wR2: Based on SigI**2  4.06 or SHELX Weight  5.22 Note  
PLAT978_ALERT_2_G Number C-C Bonds with Positive Residual Density.          2 Info  
PLAT979_ALERT_1_G NoSpherA2 Scattering Factors Used ..............     Please Note  
   0 ALERT level A = Most likely a serious problem - resolve or explain
   1 ALERT level B = A potentially serious problem, consider carefully
   4 ALERT level C = Check. Ensure it is not caused by an omission or oversight
   8 ALERT level G = General information/check it is not something unexpected

   3 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   2 ALERT type 2 Indicator that the structure model may be wrong or deficient
   3 ALERT type 3 Indicator that the structure quality may be low
   4 ALERT type 4 Improvement, methodology, query or suggestion
   1 ALERT type 5 Informative message, check

It is advisable to attempt to resolve as many as possible of the alerts in all categories. Often the minor alerts point to easily fixed oversights, errors and omissions in your CIF or refinement strategy, so attention to these fine details can be worthwhile. It is up to the individual to critically assess their own results and, if necessary, seek expert advice.

PLATON version of 20/06/2026; check.def file version of 19/06/2026

Datablock P3_VT_300-350K_01_340_00 - ellipsoid plot

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