checkCIF/PLATON report (basic structural check)

No syntax errors found.                               CIF dictionary
Please wait while processing .... Interpreting this report
Datablock: 2008lsh24
Bond precision: C-C = 0.0013 A Wavelength=0.71073
Cell: a=8.5936(2) b=7.2391(2) c=9.1897(3)
alpha=90 beta=90 gamma=90
Temperature: 120 K
Calculated Reported
Volume 571.69(3) 571.69(3)
Space group P n m a P n m a
Hall group -P 2ac 2n ?
Moiety formula C6 H6 Cl N ?
Sum formula C6 H6 Cl N C6 H6 Cl N
Mr 127.57 127.57
Dx,g cm-3 1.482 1.482
Z 4 4
Mu (mm-1) 0.539 0.539
F000 264.0 264.0
F000' 264.66
h,k,lmax 11,9,11 11,9,11
Nref 706 704
Tmin,Tmax 0.917,0.937 0.919,0.938
Tmin' 0.917
Correction method= MULTI-SCAN
Data completeness= 0.997 Theta(max)= 27.480
R(reflections)= 0.0244( 678) wR2(reflections)= 0.0655( 704)
S = 1.188 Npar= 47

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

Alert level C PLAT420_ALERT_2_C D-H Without Acceptor N1 - H1N ... ? PLAT480_ALERT_4_C Long H...A H-Bond Reported H1N .. CL1 .. 2.98 Ang.
Alert level G PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints ....... 1 PLAT066_ALERT_1_G Predicted and Reported Transmissions Identical . ? PLAT764_ALERT_4_G Overcomplete CIF Bond List Detected (Rep/Expd) . 1.17 Ratio
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 2 ALERT level C = Check and explain 3 ALERT level G = General alerts; check 1 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 1 ALERT type 3 Indicator that the structure quality may be low 2 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 25/02/2009; check.def file version of 25/02/2009
Datablock 2008lsh24 - ellipsoid plot

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