checkCIF/PLATON report (basic structural check)

No syntax errors found.                               CIF dictionary
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Datablock: s92
Bond precision: C-C = 0.0075 A Wavelength=0.71073
Cell: a=10.2730(3) b=16.4508(5) c=11.1879(4)
alpha=90 beta=96.538(2) gamma=90
Temperature: 150 K
Calculated Reported
Volume 1878.45(10) 1878.45(10)
Space group P 21/c P2(1)/c
Hall group -P 2ybc -P 2ybc
Moiety formula C26 H17 Br Fe ?
Sum formula C26 H17 Br Fe C26 H17 Br Fe
Mr 465.15 465.16
Dx,g cm-3 1.645 1.645
Z 4 4
Mu (mm-1) 2.939 2.939
F000 936.0 936.0
F000' 936.51
h,k,lmax 12,19,13 12,19,13
Nref 3314 3299
Tmin,Tmax 0.710,0.863 0.473,0.867
Tmin' 0.410
Correction method= EMPIRICAL
Data completeness= 0.995 Theta(max)= 25.030
R(reflections)= 0.0524( 2580) wR2(reflections)= 0.1499( 3299)
S = 1.069 Npar= 254

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

Alert level C PLAT341_ALERT_3_C Low Bond Precision on C-C Bonds (x 1000) Ang .. 8 PLAT371_ALERT_2_C Long C(sp2)-C(sp1) Bond C10 - C11 ... 1.42 Ang. PLAT371_ALERT_2_C Long C(sp2)-C(sp1) Bond C12 - C13 ... 1.42 Ang. PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd. # 1 C26 H17 Br Fe
Alert level G PLAT333_ALERT_2_G Check Large Av C6-Ring C-C Dist. C13 -C26 1.41 Ang.
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 4 ALERT level C = Check and explain 1 ALERT level G = General alerts; check 0 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 3 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 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 13/08/2009; check.def file version of 12/08/2009
Datablock s92 - ellipsoid plot

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