checkCIF/PLATON report (basic structural check)

No syntax errors found.                               CIF dictionary
Please wait while processing .... Interpreting this report
Datablock: 2008src1195
Bond precision: C-C = 0.0120 A Wavelength=0.71073
Cell: a=30.8593(6) b=6.0109(1) c=14.3854(2)
alpha=90 beta=100.778(1) gamma=90
Temperature: 120 K
Calculated Reported
Volume 2621.31(8) 2621.31(8)
Space group C 2/c C2/c
Hall group -C 2yc ?
Moiety formula C6 H12 Cl10 N6 O2 P6 ?
Sum formula C6 H12 Cl10 N6 O2 P6 C6 H12 Cl10 N6 O2 P6
Mr 740.54 740.54
Dx,g cm-3 1.877 1.876
Z 4 4
Mu (mm-1) 1.450 1.450
F000 1464.0 1464.0
F000' 1472.58
h,k,lmax 40,7,18 40,7,18
Nref 3013 2998
Tmin,Tmax 0.565,0.930 0.595,0.931
Tmin' 0.554
Correction method= MULTI-SCAN
Data completeness= 0.995 Theta(max)= 27.490
R(reflections)= 0.0827( 2804) wR2(reflections)= 0.2211( 2998)
S = 1.132 Npar= 136

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

Alert level B PLAT340_ALERT_3_B Low Bond Precision on C-C Bonds (x 1000) Ang ... 12
Alert level C DIFMX01_ALERT_2_C The maximum difference density is > 0.1*ZMAX*0.75 _refine_diff_density_max given = 1.381 Test value = 1.275 DIFMX02_ALERT_1_C The maximum difference density is > 0.1*ZMAX*0.75 The relevant atom site should be identified. PLAT097_ALERT_2_C Large Reported Max. (Positive) Residual Density. 1.38 eA-3 PLAT213_ALERT_2_C Atom C1 has ADP max/min Ratio ............. 3.20 prola
Alert level G PLAT083_ALERT_2_G SHELXL Second Parameter in WGHT Unusually Large. 161.28
0 ALERT level A = In general: serious problem 1 ALERT level B = Potentially serious problem 4 ALERT level C = Check and explain 1 ALERT level G = General alerts; check 1 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 19/05/2009; check.def file version of 13/05/2009
Datablock 2008src1195 - ellipsoid plot

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