checkCIF/PLATON report

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Datablock: p1_300k_monoclinic_p

Bond precision: C-C = 0.0020 A Wavelength=0.71073

`Cell:`	`a=10.2874(5)`	`b=10.1395(4)`	`c=11.0940(5)`
	`alpha=90`	`beta=96.326(4)`	`gamma=90`
`Temperature:`	`300 K`

	`Calculated`	`Reported`
`Volume`	`1150.16(9)`	`1150.16(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`	`1.347`	`1.347`
`Z`	`2`	`4`
`Mu (mm-1)`	`0.000`	`0.268`
`F000`	`279.3`	`496.0`
`F000'`	`495.80`
`h,k,lmax`		`16,16,18`
`Nref`		`3568`
`Tmin,Tmax`
`Tmin'`

Correction method= Not given

Data completeness= Theta(max)= 77.156

R(reflections)= 0.0669( 3430) wR2(reflections)= 0.1452( 3568)

S = 1.163 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 B
DIFMN02_ALERT_2_B  The minimum difference density is < -0.1*ZMAX*1.00
            _refine_diff_density_min given =     -1.081
            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   0.161
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                                  
PLAT242_ALERT_2_C Low   MainResAtom  Ueq as Compared to Neighbours         C6 Check 
PLAT906_ALERT_3_C Large K Value in the Analysis of Variance ......      3.799 Check 
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
PLAT020_ALERT_3_G The Reported Value of Rint is Greater Than  0.12      0.161 Report
PLAT045_ALERT_1_G Calculated and Reported Z Differ by a Factor ...      0.500 Check 
PLAT871_ALERT_4_G Laue Technique Related ALERTS are Suppressed ...          ! Info  
PLAT956_ALERT_1_G Calculated (ThMax) and Actual (FCF) Hmax  Differ         12 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 ...........      2.302 Note  
              Predicted wR2: Based on SigI**2  6.31 or SHELX Weight 12.48 Note  
   0 ALERT level A = Most likely a serious problem - resolve or explain
   1 ALERT level B = A potentially serious problem, consider carefully
   7 ALERT level C = Check. Ensure it is not caused by an omission or oversight
  10 ALERT level G = General information/check it is not something unexpected

  10 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
   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_300k_monoclinic_p - ellipsoid plot

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