No syntax errors found.                               CIF dictionary
Please wait while processing ....                     Interpreting this report
Datablock: p3_343k_monoclinic_p
Bond precision: C-C = 0.0025 A Wavelength=0.71073
Cell: a=7.2601(5) b=8.7691(5) c=21.8645(10)
alpha=90 beta=96.411(5) gamma=90
Temperature: 343 K
Calculated Reported
Volume 1383.29(14) 1383.30(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) C O3, 2(H2 O), C5 H14 N8
Sum formula C6 H18 N8 O5 C6 H18 N8 O5
Mr 282.28 282.28
Dx,g cm-3 1.355 1.355
Z 4 4
Mu (mm-1) 0.000 0.268
F000 305.7 600.0
F000' 599.79
h,k,lmax 10,14,36
Nref 2353
Tmin,Tmax
Tmin'
Correction method= Not given
Data completeness= Theta(max)= 76.233
R(reflections)= 0.0426( 2347) wR2(reflections)= 0.1007( 2353)
S = 1.173 Npar= 363 
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
PLAT088_ALERT_3_B Poor Data / Parameter Ratio ....................       6.48 Note  

Alert level C
DIFMN02_ALERT_2_C  The minimum difference density is < -0.1*ZMAX*0.75
            _refine_diff_density_min given =     -0.665
            Test value =     -0.600
DIFMN03_ALERT_1_C  The minimum difference density is < -0.1*ZMAX*0.75
            The relevant atom site should be identified.
DIFMX02_ALERT_1_C  The maximum difference density is > 0.1*ZMAX*0.75
            The relevant atom site should be identified.
PLAT042_ALERT_1_C Calc. and Reported MoietyFormula Strings  Differ     Please Check 
              Calc: C5 H14 N8, C O3, 2(H2 O)                                    
              Rep.: C O3, 2(H2 O), C5 H14 N8                                    
PLAT250_ALERT_2_C Large U3/U1 Ratio for <U(i,j)> Tensor(Resd    1)        2.3 Note  

Alert level G
ABSMU01_ALERT_1_G  Calculation of _exptl_absorpt_correction_mu
                not performed for this radiation type.
RADNT01_ALERT_1_G  Extra text has been found in the _diffrn_radiation_type field.
            Radiation given as neutrons
            Radiation identified as neutron
PLAT002_ALERT_2_G Number of Distance or Angle Restraints on AtSite          7 Note  
PLAT176_ALERT_4_G The CIF-Embedded .res File Contains SADI Records          3 Report
PLAT186_ALERT_4_G The CIF-Embedded .res File Contains ISOR Records          1 Report
PLAT414_ALERT_2_G Short Intra D-H..H-X       H3       ..H8       .       2.00 Ang.  
                                                      x,y,z  =      1_555 Check 
PLAT720_ALERT_4_G Number of Unusual/Non-Standard Labels ..........          2 Note  
              H2D1    H2E1                                                      
PLAT860_ALERT_3_G Number of Least-Squares Restraints .............          9 Note  
PLAT871_ALERT_4_G Laue Technique Related ALERTS are Suppressed ...          ! Info  
PLAT956_ALERT_1_G Calculated (ThMax) and Actual (FCF) Hmax  Differ          9 Units 
PLAT957_ALERT_1_G Calculated (ThMax) and Actual (FCF) Kmax  Differ          9 Units 
PLAT958_ALERT_1_G Calculated (ThMax) and Actual (FCF) Lmax  Differ         23 Units 
PLAT961_ALERT_5_G Dataset Contains no Negative Intensities .......     Please Check 
PLAT969_ALERT_5_G The 'Henn et al.' R-Factor-gap value ...........      2.230 Note  
              Predicted wR2: Based on SigI**2  4.52 or SHELX Weight  8.58 Note  

   0 ALERT level A = Most likely a serious problem - resolve or explain
   1 ALERT level B = A potentially serious problem, consider carefully
   5 ALERT level C = Check. Ensure it is not caused by an omission or oversight
  14 ALERT level G = General information/check it is not something unexpected

   8 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   4 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
   2 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_343k_monoclinic_p - ellipsoid plot

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