checkCIF/PLATON report (basic structural check)

No syntax errors found.                               CIF dictionary
Please wait while processing .... Interpreting this report
Datablock: 2008lsh018
Bond precision: C-C = 0.0034 A Wavelength=0.71073
Cell: a=9.3819(2) b=9.2804(2) c=20.7436(5)
alpha=90 beta=90 gamma=90
Temperature: 120 K
Calculated Reported
Volume 1806.10(7) 1806.10(7)
Space group P b c a Pbca
Hall group -P 2ac 2ab ?
Moiety formula C9 H10 Br N O C9 H10 Br N O
Sum formula C9 H10 Br N O C9 H10 Br N O
Mr 228.08 228.09
Dx,g cm-3 1.678 1.678
Z 8 8
Mu (mm-1) 4.501 4.501
F000 912.0 912.0
F000' 910.10
h,k,lmax 12,12,26 12,11,26
Nref 2067 2052
Tmin,Tmax 0.589,0.638 0.266,0.662
Tmin' 0.164
Correction method= AbsCorr=MULTI-SCAN
Data completeness= Ratio = 0.993 Theta(max)= 27.470
R(reflections)= 0.0294( 1700) wR2(reflections)= 0.0644( 2052)
S = 1.086 Npar= 114

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

Alert level C PLAT062_ALERT_4_C Rescale T(min) & T(max) by ..................... 0.96
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 0 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 1 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 29/04/2008; check.def file version of 22/04/2008
Datablock 2008lsh018 - ellipsoid plot

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