checkCIF/PLATON report (basic structural check)

No syntax errors found.                               CIF dictionary
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Datablock: s93
Bond precision: C-C = 0.0048 A Wavelength=0.71073
Cell: a=10.0317(5) b=16.1909(10) c=15.0201(9)
alpha=90 beta=90 gamma=90
Temperature: 120 K
Calculated Reported
Volume 2439.6(2) 2439.6(2)
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 1.622 1.622
Z 4 4
Mu (mm-1) 1.689 1.689
F000 1216.0 1216.0
F000' 1215.61
h,k,lmax 13,21,19 13,20,19
Nref 2900 2871
Tmin,Tmax 0.885,0.919 0.649,0.920
Tmin' 0.623
Correction method= MULTI-SCAN
Data completeness= 0.990 Theta(max)= 27.480
R(reflections)= 0.0449( 2284) wR2(reflections)= 0.1198( 2871)
S = 1.045 Npar= 138

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

Alert level B RINTA01_ALERT_3_B The value of Rint is greater than 0.18 Rint given 0.183
0 ALERT level A = In general: serious problem 1 ALERT level B = Potentially serious problem 0 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 0 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 13/08/2009; check.def file version of 12/08/2009
Datablock s93 - ellipsoid plot

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