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 = 0.0024 A Wavelength=0.71073
Cell: a=8.7176(1) b=13.4265(2) c=16.1511(4)
alpha=95.555(1) beta=101.990(1) gamma=104.518(1)
Temperature: 150 K
Calculated Reported
Volume 1767.88(6) 1767.88(5)
Space group P -1 P-1
Hall group -P 1 -P 1
Moiety formula C20 H24 N4 ?
Sum formula C20 H24 N4 C40 H48 N8
Mr 320.43 640.86
Dx,g cm-3 1.204 1.204
Z 4 2
Mu (mm-1) 0.073 0.073
F000 688.0 688.0
F000' 688.21
h,k,lmax 10,15,19 10,15,19
Nref 6252 6236
Tmin,Tmax 0.983,0.989 0.978,0.989
Tmin' 0.978
Correction method= EMPIRICAL
Data completeness= 0.997 Theta(max)= 25.030
R(reflections)= 0.0408( 4400) wR2(reflections)= 0.1062( 6236)
S = 0.992 Npar= 626

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

Alert level B PLAT230_ALERT_2_B Hirshfeld Test Diff for C1 -- C2 .. 7.74 su
Alert level C PLAT088_ALERT_3_C Poor Data / Parameter Ratio .................... 9.96 PLAT230_ALERT_2_C Hirshfeld Test Diff for N8 -- C30 .. 5.01 su PLAT230_ALERT_2_C Hirshfeld Test Diff for C21 -- C23 .. 6.23 su PLAT230_ALERT_2_C Hirshfeld Test Diff for C22 -- C23 .. 5.31 su PLAT041_ALERT_1_C Calc. and Reported SumFormula Strings Differ ? PLAT045_ALERT_1_C Calculated and Reported Z Differ by ............ 2.00 Ratio
Alert level G PLAT154_ALERT_1_G The su's on the Cell Angles are Equal (x 10000) 100 Deg.
0 ALERT level A = In general: serious problem 1 ALERT level B = Potentially serious problem 6 ALERT level C = Check and explain 1 ALERT level G = General alerts; check 3 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 1 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

Download CIF editor (publCIF) from the IUCr
Download CIF editor (enCIFer) from the CCDC
Test a new CIF entry