checkCIF/PLATON report (basic structural check)

No syntax errors found.                               CIF dictionary
Please wait while processing .... Interpreting this report
Datablock: s92
Bond precision: C-C = 0.0137 A Wavelength=0.71073
Cell: a=13.853(4) b=12.661(4) c=16.390(4)
alpha=90 beta=105.906(2) gamma=90
Temperature: 120 K
Calculated Reported
Volume 2764.6(14) 2764.6(14)
Space group P 21/c P2(1)/c
Hall group -P 2ybc -P 2ybc
Moiety formula C17 H27 Fe N2, 2(C H Cl3), I ?
Sum formula C19 H29 Cl6 Fe I N2 C19 H29 Cl6 Fe I N2
Mr 680.89 680.89
Dx,g cm-3 1.636 1.636
Z 4 4
Mu (mm-1) 2.252 2.252
F000 1352.0 1352.0
F000' 1355.30
h,k,lmax 16,15,19 16,15,19
Nref 4888 4818
Tmin,Tmax 0.806,0.956 0.806,0.956
Tmin' 0.798
Correction method= MULTI-SCAN
Data completeness= 0.986 Theta(max)= 25.030
R(reflections)= 0.0563( 3199) wR2(reflections)= 0.1527( 4818)
S = 0.993 Npar= 267

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

Alert level C PLAT094_ALERT_2_C Ratio of Maximum / Minimum Residual Density .... 2.53 PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for C7 PLAT342_ALERT_3_C Low Bond Precision on C-C Bonds (x 1000) Ang .. 14 PLAT431_ALERT_2_C Short Inter HL..A Contact I1 .. Cl4 .. 3.48 Ang. PLAT432_ALERT_2_C Short Inter X...Y Contact Cl6 .. C7 .. 3.20 Ang. PLAT153_ALERT_1_C The su's on the Cell Axes are Equal (x 100000) 400 Ang. PLAT244_ALERT_4_C Low 'Solvent' Ueq as Compared to Neighbors of C18 PLAT244_ALERT_4_C Low 'Solvent' Ueq as Compared to Neighbors of C19
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 8 ALERT level C = Check and explain 0 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 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 13/08/2009; check.def file version of 12/08/2009
Datablock s92 - ellipsoid plot

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