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 = 0.0040 A Wavelength=0.71073
Cell: a=10.0076(4) b=16.1532(4) c=14.9664(7)
alpha=90 beta=90 gamma=90
Temperature: 120 K
Calculated Reported
Volume 2419.39(16) 2419.39(16)
Space group P n m a Pnma
Hall group -P 2ac 2n -P 2ac 2n
Moiety formula C22 H36 Cl2 Fe P2 Pd C22 H36 Cl2 Fe P2 Pd
Sum formula C22 H36 Cl2 Fe P2 Pd C22 H36 Cl2 Fe P2 Pd
Mr 595.60 595.60
Dx,g cm-3 1.635 1.635
Z 4 4
Mu (mm-1) 1.703 1.703
F000 1216.0 1216.0
F000' 1215.61
h,k,lmax 13,21,19 13,20,19
Nref 2895 2869
Tmin,Tmax 0.606,0.843 0.629,0.848
Tmin' 0.594
Correction method= MULTI-SCAN
Data completeness= 0.991 Theta(max)= 27.550
R(reflections)= 0.0319( 2186) wR2(reflections)= 0.0781( 2869)
S = 0.995 Npar= 137

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

Alert level C PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for C1
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 1 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 0 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 s92 - ellipsoid plot

Download CIF editor (publCIF) from the IUCr
Download CIF editor (enCIFer) from the CCDC
Test a new CIF entry