checkCIF/PLATON report

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

Datablock: 10_18_2024_MGBIG_P3_100K

Bond precision: C-C = 0.0002 A Wavelength=0.71073

`Cell:`	`a=7.01229(3)`	`b=8.69421(4)`	`c=21.61828(10)`
	`alpha=90`	`beta=96.3788(5)`	`gamma=90`
`Temperature:`	`100 K`

	`Calculated`	`Reported`
`Volume`	`1309.828(10)`	`1309.828(10)`
`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`	`1.431`	`1.431`
`Z`	`4`	`4`
`Mu (mm-1)`	`0.122`	`0.122`
`F000`	`600.0`	`600.5`
`F000'`	`600.28`
`h,k,lmax`	`15,19,48`	`15,19,48`
`Nref`	`15117`	`15097`
`Tmin,Tmax`	`0.973,0.982`	`0.970,0.986`
`Tmin'`	`0.964`

Correction method= # Reported T Limits: Tmin=0.970 Tmax=0.986 AbsCorr = ANALYTICAL

Data completeness= 0.999 Theta(max)= 52.250

R(reflections)= 0.0151( 13727) wR2(reflections)= 0.0329( 15097)

S = 1.266 Npar= 334

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
PLAT934_ALERT_3_B Number of (Iobs-Icalc)/Sigma(W) > 10 Outliers ..          3 Check 
               -1  3  7,   1  3  0,   1  4  4,                                  
Alert level G
PLAT066_ALERT_1_G Predicted and Reported Tmin&Tmax Range Identical          ? Check 
PLAT068_ALERT_1_G Reported F000 Differs from Calcd (or Missing)...     Please Check 
PLAT142_ALERT_4_G s.u. on b - Axis Small or Missing ..............    0.00004 Ang.  
PLAT143_ALERT_4_G s.u. on c - Axis Small or Missing ..............    0.00010 Ang.  
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  
PLAT910_ALERT_3_G Missing FCF Reflection(s) Below Theta(Min)[Deg]=       2.53 Note  
                0  0  2,                                                        
PLAT912_ALERT_4_G Missing # of FCF Reflections Above STh/L=  0.600         22 Note  
PLAT969_ALERT_5_G The 'Henn et al.' R-Factor-gap value ...........      1.999 Note  
              Predicted wR2: Based on SigI**2  1.64 or SHELX Weight  2.60 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
   0 ALERT level C = Check. Ensure it is not caused by an omission or oversight
  11 ALERT level G = General information/check it is not something unexpected

   3 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   1 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
   5 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 10_18_2024_MGBIG_P3_100K - ellipsoid plot

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