checkCIF/PLATON report (basic structural check)

No syntax errors found.                               CIF dictionary
Please wait while processing .... Interpreting this report
Datablock: 2009src1151
Bond precision: C-C = 0.0041 A Wavelength=0.71073
Cell: a=6.0028(2) b=21.5130(12) c=11.3488(5)
alpha=90 beta=93.010(3) gamma=90
Temperature: 120 K
Calculated Reported
Volume 1463.54(11) 1463.54(11)
Space group P 21/c P 21/c
Hall group -P 2ybc -P 2ybc
Moiety formula C19 H17 Fe N O C19 H17 Fe N O
Sum formula C19 H17 Fe N O C19 H17 Fe N O
Mr 331.19 331.19
Dx,g cm-3 1.503 1.503
Z 4 4
Mu (mm-1) 1.031 1.031
F000 688.0 688.0
F000' 689.59
h,k,lmax 7,27,14 7,27,14
Nref 3351 3347
Tmin,Tmax 0.831,0.857 0.741,0.861
Tmin' 0.726
Correction method= MULTI-SCAN
Data completeness= 0.999 Theta(max)= 27.480
R(reflections)= 0.0505( 2562) wR2(reflections)= 0.1253( 3347)
S = 1.046 Npar= 202

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

Alert level C PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor .... 2.26
Alert level G PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints ....... 1 PLAT793_ALERT_4_G The Model has Chirality at C12 (Verify) .... R
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 1 ALERT level C = Check and explain 2 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 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 2009src1151 - ellipsoid plot

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