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Datablock: p3_neutron
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Bond precision:
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C-C = 0.0012 A
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Wavelength=0.71073
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Cell:
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a=7.01229(3)
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b=8.69421(4)
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c=21.61828(10)
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alpha=90
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beta=96.3788(5)
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gamma=90
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Temperature:
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100 K
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Calculated
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Reported
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Volume
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1309.828(10)
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1309.828(10)
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Space group
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P 21/c
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P 1 21/c 1
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Hall group
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-P 2ybc
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-P 2ybc
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Moiety formula
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C5 H14 N8, C O3, 2(H2 O)
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C O3, 2(H2 O), C5 H14 N8
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Sum formula
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C6 H18 N8 O5
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C6 H18 N8 O5
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Mr
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282.28
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282.28
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Dx,g cm-3
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1.431
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1.431
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Z
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4
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4
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Mu (mm-1)
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0.000
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0.268
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F000
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305.7
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600.0
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F000'
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599.79
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h,k,lmax
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10,13,33
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Nref
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4937
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Tmin,Tmax
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Tmin'
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Correction method= Not given
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Data completeness=
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Theta(max)= 78.529
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R(reflections)= 0.0382( 4168)
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wR2(reflections)= 0.0739( 4937)
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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
DIFMN02_ALERT_2_A The minimum difference density is < -0.1*ZMAX*2.00
_refine_diff_density_min given = -1.776
Test value = -1.600
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Author Response: The residual density extrema are located in the vicinity of the methyl-group hydrogen atoms. Since this is a neutron refinement, the difference Fourier map represents nuclear scattering-length density rather than electron density. In particular, protium has a negative coherent neutron scattering length, and residual features around methyl H atoms may therefore appear with signs and magnitudes that are not directly comparable to conventional X-ray electron-density maps
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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.
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) 2.2 Note
PLAT906_ALERT_3_C Large K Value in the Analysis of Variance ...... 5.810 Check
PLAT977_ALERT_2_C Check Negative Difference Density on H2E1 . -0.46 eA-3
PLAT977_ALERT_2_C Check Negative Difference Density on H2A . -0.94 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
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
PLAT871_ALERT_4_G Laue Technique Related ALERTS are Suppressed ... ! Info
PLAT933_ALERT_2_G Number of HKL-OMIT Records in Embedded .res File 3 Note
0 1 2, 1 2-17, 2 4 0,
PLAT956_ALERT_1_G Calculated (ThMax) and Actual (FCF) Hmax Differ 9 Units
PLAT957_ALERT_1_G Calculated (ThMax) and Actual (FCF) Kmax Differ 10 Units
PLAT958_ALERT_1_G Calculated (ThMax) and Actual (FCF) Lmax Differ 26 Units
PLAT969_ALERT_5_G The 'Henn et al.' R-Factor-gap value ........... 1.711 Note
Predicted wR2: Based on SigI**2 4.32 or SHELX Weight 6.39 Note
1 ALERT level A = Most likely a serious problem - resolve or explain
0 ALERT level B = A potentially serious problem, consider carefully
7 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
8 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
5 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
4 ALERT type 4 Improvement, methodology, query or suggestion
1 ALERT type 5 Informative message, check
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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.
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PLATON version of 20/06/2026; check.def file version of 19/06/2026
| Datablock p3_neutron - ellipsoid plot |
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