checkCIF/PLATON report (basic structural check)

No syntax errors found.                               CIF dictionary
Please wait while processing .... Interpreting this report
Datablock: platon
Bond precision: C-C = 0.0074 A Wavelength=0.71073
Cell: a=17.4825(5) b=7.3420(2) c=23.1152(7)
alpha=90 beta=90 gamma=90
Temperature: 120 K
Calculated Reported
Volume 2966.99(15) 2966.99(15)
Space group P b c a Pbca
Hall group -P 2ac 2ab ?
Moiety formula C20 H17 Fe N O ?
Sum formula C20 H17 Fe N O C20 H17 Fe N O
Mr 343.20 343.20
Dx,g cm-3 1.537 1.537
Z 8 8
Mu (mm-1) 1.020 1.020
F000 1424.0 1424.0
F000' 1427.19
h,k,lmax 22,9,30 22,9,30
Nref 3410 3408
Tmin,Tmax 0.976,0.990 0.777,0.990
Tmin' 0.767
Correction method= MULTI-SCAN
Data completeness= 0.999 Theta(max)= 27.480
R(reflections)= 0.0871( 2262) wR2(reflections)= 0.1661( 3408)
S = 1.153 Npar= 209

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

Alert level C PLAT083_ALERT_2_C SHELXL Second Parameter in WGHT unusually Large. 25.00 PLAT341_ALERT_3_C Low Bond Precision on C-C Bonds (x 1000) Ang ... 7
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 2 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 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 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 12/11/2008; check.def file version of 12/11/2008
Datablock platon - ellipsoid plot

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