checkCIF/PLATON report (basic structural check)

No syntax errors found.                               CIF dictionary
Please wait while processing ....                     Interpreting this report





Datablock: 04src0437r


Bond precision:
   C-C = 0.0031 A
Wavelength=0.71073



Cell:
a=19.4376(15)
b=11.1178(11)
c=30.276(3)



alpha=90
beta=91.579(8)
gamma=90


Temperature: 
120 K






Calculated
Reported


Volume
6540.3(10)
6540.2(10)


Space group
P 21/c     
P2(1)/c    


Hall group
-P 2ybc    
 ?         

Moiety formula
2(C30 H52 Cl2 Fe P2 Pd), C H2 Cl2

?


Sum formula
C61 H106 Cl6 Fe2 P4 Pd2

C30.50 H53 CL3 FE P2 PD



Mr
1500.54
750.27



Dx,g cm-3
1.524
1.524



Z
4
8



Mu (mm-1)
1.356
1.356



F000
3112.0
3112.0


F000'
3112.57




h,k,lmax
25,14,39
25,14,39


Nref
14990        
14858        


Tmin,Tmax
0.527,0.805
0.517,0.812


Tmin'
0.463




Correction method= MULTI-SCAN




Data completeness= 0.991
Theta(max)= 27.480



R(reflections)= 0.0293( 12455)
wR2(reflections)= 0.0689( 14858)


S = 1.038
Npar= 708


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 A
PLAT093_ALERT_1_A No su's on H-atoms, but refinement reported as .      mixed     
Alert level C
PLAT083_ALERT_2_C SHELXL Second Parameter in WGHT unusually Large.       7.00      
PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X)  Pd1    --  Cl2     ..       5.07 su   
PLAT041_ALERT_1_C Calc. and Rep. SumFormula Strings    Differ ....          ?
PLAT045_ALERT_1_C Calculated and Reported Z Differ by ............       0.50 Ratio
   1 ALERT level A = In general: serious problem
   0 ALERT level B = Potentially serious problem
   4 ALERT level C = Check and explain
   0 ALERT level G = General alerts; check

   3 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   2 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 12/11/2008; check.def file version of 12/11/2008

Datablock 04src0437r - ellipsoid plot





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