checkCIF/PLATON report (basic structural check)

No syntax errors found.                               CIF dictionary
Please wait while processing .... Interpreting this report
Datablock: s92
Bond precision: C-C = 0.0026 A Wavelength=0.71073
Cell: a=7.9266(4) b=9.6531(5) c=10.3243(6)
alpha=79.14(2) beta=79.79(2) gamma=80.26(4)
Temperature: 120 K
Calculated Reported
Volume 755.97(12) 755.97(12)
Space group P -1 P-1
Hall group -P 1 -P 1
Moiety formula C32 H32 N8 O8 ?
Sum formula C32 H32 N8 O8 C32 H32 N8 O8
Mr 656.66 656.66
Dx,g cm-3 1.442 1.442
Z 1 1
Mu (mm-1) 0.106 0.106
F000 344.0 344.0
F000' 344.16
h,k,lmax 9,11,12 9,11,12
Nref 2700 2675
Tmin,Tmax 0.994,0.999 0.993,0.999
Tmin' 0.993
Correction method= EMPIRICAL
Data completeness= 0.991 Theta(max)= 25.100
R(reflections)= 0.0420( 1828) wR2(reflections)= 0.0884( 2675)
S = 1.069 Npar= 218

The following ALERTS were generated. Each ALERT has the format
Click on the hyperlinks for more details of the test.

Alert level C PLAT230_ALERT_2_C Hirshfeld Test Diff for N11 -- C11 .. 6.65 su
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 1 ALERT level C = Check and explain 0 ALERT level G = General alerts; check 0 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 1 ALERT type 2 Indicator that the structure model may be wrong or deficient 0 ALERT type 3 Indicator that the structure quality may be low 0 ALERT type 4 Improvement, methodology, query or suggestion 0 ALERT type 5 Informative message, check

Publication of your CIF in IUCr journals

A basic structural check has been run on your CIF. These basic checks will be run on all CIFs submitted for publication in IUCr journals (Acta Crystallographica, Journal of Applied Crystallography, Journal of Synchrotron Radiation); however, if you intend to submit to Acta Crystallographica Section C or E, you should make sure that full publication checks are run on the final version of your CIF prior to submission.

Publication of your CIF in other journals

Please refer to the Notes for Authors of the relevant journal for any special instructions relating to CIF submission.

PLATON version of 13/08/2009; check.def file version of 12/08/2009
Datablock s92 - ellipsoid plot

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