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Datablock: P1_xtal2_VT_250K-340K_04_320_00
Bond precision: C-C = 0.0014 A Wavelength=0.71073
Cell: a=10.3087(5) b=10.1426(4) c=11.0997(5)
alpha=90 beta=96.154(4) gamma=90
Temperature: 320 K
Calculated Reported
Volume 1153.86(9) 1153.86(8)
Space group P 2/n P 1 2/n 1
Hall group -P 2yac -P 2yac
Moiety formula 2(C5 H13 N8), C O3, 2(H2 O) C0.5 O1.5, H2 O, C5 H13 N8
Sum formula C11 H30 N16 O5 C5.5 H15 N8 O2.5
Mr 466.51 233.23
Dx,g cm-3 1.343 1.343
Z 2 4
Mu (mm-1) 0.108 0.108
F000 496.0 496.4
F000' 496.17
h,k,lmax 14,14,15 14,14,15
Nref 3549 3419
Tmin,Tmax 0.938,1.000
Tmin'
Correction method= # Reported T Limits: Tmin=0.938 Tmax=1.000 AbsCorr = MULTI-SCAN
Data completeness= 0.963 Theta(max)= 30.550
R(reflections)= 0.0306( 2232) wR2(reflections)= 0.0661( 3419)
S = 1.012 Npar= 281 
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 C
PLAT041_ALERT_1_C Calc. and Reported SumFormula    Strings  Differ     Please Check 
              Calc: C11 H30 N16 O5                                              
              Rep.: C5.5 H15 N8 O2.5                                            
PLAT042_ALERT_1_C Calc. and Reported MoietyFormula Strings  Differ     Please Check 
              Calc: 2(C5 H13 N8), C O3, 2(H2 O)                                 
              Rep.: C0.5 O1.5, H2 O, C5 H13 N8                                  
PLAT053_ALERT_1_C Minimum Crystal Dimension Missing (or Error) ...     Please Check 
PLAT054_ALERT_1_C Medium  Crystal Dimension Missing (or Error) ...     Please Check 
PLAT055_ALERT_1_C Maximum Crystal Dimension Missing (or Error) ...     Please Check 
PLAT242_ALERT_2_C Low   MainResAtom  Ueq as Compared to Neighbours         C6 Check 

Alert level G
PLAT045_ALERT_1_G Calculated and Reported Z Differ by a Factor ...      0.500 Check 
PLAT068_ALERT_1_G Reported F000 Differs from Calcd (or Missing)...     Please Check 
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        128 Note  
PLAT941_ALERT_3_G Average HKL Measurement Multiplicity ...........        4.6 Low   
PLAT969_ALERT_5_G The 'Henn et al.' R-Factor-gap value ...........      1.931 Note  
              Predicted wR2: Based on SigI**2  3.42 or SHELX Weight  6.53 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
   0 ALERT level B = A potentially serious problem, consider carefully
   6 ALERT level C = Check. Ensure it is not caused by an omission or oversight
   9 ALERT level G = General information/check it is not something unexpected

   9 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
   1 ALERT type 3 Indicator that the structure quality may be low
   2 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 P1_xtal2_VT_250K-340K_04_320_00 - ellipsoid plot

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