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





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