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 = 0.0028 A Wavelength=0.71073
Cell: a=6.5051(13) b=10.758(2) c=16.079(3)
alpha=100.36(3) beta=101.24(3) gamma=93.97(3)
Temperature: 150 K
Calculated Reported
Volume 1079.3(4) 1079.3(4)
Space group P -1 P-1
Hall group -P 1 -P 1
Moiety formula C20 H22 N4 O4, C H2 Cl2 ?
Sum formula C21 H24 Cl2 N4 O4 C21 H24 Cl2 N4 O4
Mr 467.34 467.34
Dx,g cm-3 1.438 1.438
Z 2 2
Mu (mm-1) 0.337 0.337
F000 488.0 488.0
F000' 488.78
h,k,lmax 8,13,20 8,13,20
Nref 4967 4955
Tmin,Tmax 0.984,0.993 0.877,0.993
Tmin' 0.874
Correction method= EMPIRICAL
Data completeness= 0.998 Theta(max)= 27.500
R(reflections)= 0.0449( 3418) wR2(reflections)= 0.1182( 4955)
S = 1.035 Npar= 283

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

Alert level C PLAT220_ALERT_2_C Large Non-Solvent C Ueq(max)/Ueq(min) ... 3.07 Ratio PLAT222_ALERT_3_C Large Non-Solvent H Ueq(max)/Ueq(min) ... 3.04 Ratio PLAT230_ALERT_2_C Hirshfeld Test Diff for C11 -- C12 .. 5.09 su
Alert level G PLAT154_ALERT_1_G The su's on the Cell Angles are Equal (x 10000) 3000 Deg. PLAT793_ALERT_4_G The Model has Chirality at C10 (Verify) .... R PLAT793_ALERT_4_G The Model has Chirality at C11 (Verify) .... S PLAT793_ALERT_4_G The Model has Chirality at C15 (Verify) .... R PLAT793_ALERT_4_G The Model has Chirality at C16 (Verify) .... R
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 3 ALERT level C = Check and explain 5 ALERT level G = General alerts; check 1 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 1 ALERT type 3 Indicator that the structure quality may be low 4 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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