No syntax errors found.                               CIF dictionary
Please wait while processing ....                     Interpreting this report
Datablock: p1_320k_monoclinic_p
Bond precision: C-C = 0.0075 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(9)
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 C5.50 H15 N8 O2.50
Mr 466.51 233.25
Dx,g cm-3 1.343 1.343
Z 2 4
Mu (mm-1) 0.000 0.268
F000 279.3 496.0
F000' 495.80
h,k,lmax 14,16,18
Nref 1296
Tmin,Tmax
Tmin'
Correction method= Not given
Data completeness= Theta(max)= 77.131
R(reflections)= 0.0945( 1241) wR2(reflections)= 0.2265( 1296)
S = 1.170 Npar= 282 
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
PLAT088_ALERT_3_A Poor Data / Parameter Ratio ....................       4.60 Note
Author Response: The structure was measured at 320 K, close to the temperature range where the crystal starts to deteriorate/decompose. As a result, sample decay during data collection led to weaker intensities and a lower overall I/\s(I), which in turn reduced the number of observed reflections and produced the reported low data-to-parameter ratio. The model was nevertheless refined stably and gives chemically reasonable geometry and displacement parameters. 
Alert level B
DIFMN02_ALERT_2_B  The minimum difference density is < -0.1*ZMAX*1.00
            _refine_diff_density_min given =     -0.991
            Test value =     -0.800

Alert level C
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.
RINTA01_ALERT_3_C  The value of Rint is greater than 0.12
            Rint given   0.133
PLAT020_ALERT_3_C The Reported Value of Rint is Greater Than  0.12      0.133 Report
PLAT041_ALERT_1_C Calc. and Reported SumFormula    Strings  Differ     Please Check 
              Calc: C11 H30 N16 O5                                              
              Rep.: C5.50 H15 N8 O2.50                                          
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                                  
PLAT250_ALERT_2_C Large U3/U1 Ratio for <U(i,j)> Tensor(Resd    1)        2.1 Note  
PLAT340_ALERT_3_C Low Bond Precision on  C-C Bonds ...............     0.0075 Ang.  
PLAT420_ALERT_2_C D-H Bond Without Acceptor  N7       --H7B      .     Please Check 
PLAT906_ALERT_3_C Large K Value in the Analysis of Variance ......      3.770 Check 
PLAT977_ALERT_2_C Check Negative Difference Density on H1B       .      -0.36 eA-3  
PLAT977_ALERT_2_C Check Negative Difference Density on H8A       .      -0.42 eA-3  

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
PLAT045_ALERT_1_G Calculated and Reported Z Differ by a Factor ...      0.500 Check 
PLAT072_ALERT_2_G SHELXL First  Parameter in WGHT  Unusually Large       0.12 Report
PLAT083_ALERT_2_G SHELXL Second Parameter in WGHT  Unusually Large      14.79 Why ? 
PLAT871_ALERT_4_G Laue Technique Related ALERTS are Suppressed ...          ! Info  
PLAT913_ALERT_3_G Missing # of Very Strong Reflections in FCF ....          2 Note  
                0  5  0,   3  0  1,                                             
PLAT941_ALERT_3_G Average HKL Measurement Multiplicity ...........        1.0 Low   
PLAT956_ALERT_1_G Calculated (ThMax) and Actual (FCF) Hmax  Differ         14 Units 
PLAT957_ALERT_1_G Calculated (ThMax) and Actual (FCF) Kmax  Differ         11 Units 
PLAT958_ALERT_1_G Calculated (ThMax) and Actual (FCF) Lmax  Differ         12 Units 
PLAT961_ALERT_5_G Dataset Contains no Negative Intensities .......     Please Check 
PLAT969_ALERT_5_G The 'Henn et al.' R-Factor-gap value ...........      4.038 Note  
              Predicted wR2: Based on SigI**2  5.61 or SHELX Weight 19.35 Note  

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

  10 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   7 ALERT type 2 Indicator that the structure model may be wrong or deficient
   7 ALERT type 3 Indicator that the structure quality may be low
   1 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 p1_320k_monoclinic_p - ellipsoid plot

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