checkCIF/PLATON report (basic structural check)

No syntax errors found.                               CIF dictionary
Please wait while processing .... Interpreting this report
Datablock: 2010src0036
Bond precision: C-C = 0.0086 A Wavelength=0.71073
Cell: a=8.5959(2) b=13.7519(4) c=15.1599(5)
alpha=90 beta=92.572(2) gamma=90
Temperature: 120 K
Calculated Reported
Volume 1790.25(9) 1790.25(9)
Space group P 21/c P2(1)/c
Hall group -P 2ybc ?
Moiety formula C17 H15 Br Cl N2 O3 Re ?
Sum formula C17 H15 Br Cl N2 O3 Re C17 H15 Br Cl N2 O3 Re
Mr 596.87 596.87
Dx,g cm-3 2.214 2.215
Z 4 4
Mu (mm-1) 9.187 9.187
F000 1128.0 1128.0
F000' 1124.13
h,k,lmax 11,17,19 11,17,19
Nref 4093 4090
Tmin,Tmax 0.248,0.437 0.199,0.492
Tmin' 0.088
Correction method= MULTI-SCAN
Data completeness= 0.999 Theta(max)= 27.480
R(reflections)= 0.0334( 3471) wR2(reflections)= 0.0774( 4090)
S = 1.074 Npar= 255

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

Alert level C PLAT213_ALERT_2_C Atom O51 has ADP max/min Ratio ..... 4.00 prola PLAT342_ALERT_3_C Low Bond Precision on C-C Bonds (x 1000) Ang .. 9 PLAT431_ALERT_2_C Short Inter HL..A Contact Br1 .. O41 .. 3.18 Ang. PLAT431_ALERT_2_C Short Inter HL..A Contact Br1 .. Cl41 .. 3.41 Ang.
Alert level G PLAT083_ALERT_2_G SHELXL Second Parameter in WGHT Unusually Large. 8.95 PLAT301_ALERT_3_G Note: Main Residue Disorder ................... 11.00 Perc. PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints ....... 45
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 4 ALERT level C = Check and explain 3 ALERT level G = General alerts; check 0 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 3 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 2010src0036 - ellipsoid plot

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