checkCIF/PLATON report (basic structural check)

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





Datablock: 2005src1099


Bond precision:
   C-C = 0.0097 A
Wavelength=0.71073



Cell:
a=9.9069(3)
b=12.5182(4)
c=15.4402(4)



alpha=102.122(2)
beta=94.763(2)
gamma=101.813(1)


Temperature: 
120 K






Calculated
Reported


Volume
1816.54(9)

1816.54(9)


Space group
P -1       
P-1        


Hall group
-P 1       
-P 1       

Moiety formula
C34 H38 Br Fe N2 P Pd

C34 H38 Br Fe N2 P Pd


Sum formula
C34 H38 Br Fe N2 P Pd

C34 H38 Br Fe N2 P Pd



Mr
747.78
747.79



Dx,g cm-3
1.367
1.367



Z
2
2



Mu (mm-1)
2.060
2.060



F000
756.0
756.0


F000'
754.51




h,k,lmax
12,16,19
12,16,19


Nref
8138        
8024        


Tmin,Tmax
0.929,0.980
0.853,0.980


Tmin'
0.848




Correction method= MULTI-SCAN




Data completeness= 0.986
Theta(max)= 27.240



R(reflections)= 0.0644(  6084)
wR2(reflections)= 0.1712(  8024)


S = 1.024
Npar= 365


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
PLAT601_ALERT_2_A Structure Contains Solvent Accessible VOIDS of .     388.00 A**3 
Alert level B
PLAT232_ALERT_2_B Hirshfeld Test Diff (M-X)  Pd1    --  Br1     ..      32.48 su   
Alert level C
PLAT342_ALERT_3_C Low Bond Precision on  C-C Bonds (x 1000) Ang ..         10      
Alert level G
PLAT083_ALERT_2_G SHELXL Second Parameter in WGHT Unusually Large.       8.42      
PLAT793_ALERT_4_G The Model has Chirality at C19     (Verify) ....          S      
   1 ALERT level A = In general: serious problem
   1 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
   3 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 2005src1099 - ellipsoid plot





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