checkCIF/PLATON report (basic structural check)

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





Datablock: 2005src1385


Bond precision:
   C-C = 0.0069 A
Wavelength=0.71073



Cell:
a=10.6212(3)
b=11.6023(3)
c=16.3071(4)



alpha=69.778(1)
beta=81.378(1)
gamma=73.082(1)


Temperature: 
120 K






Calculated
Reported


Volume
1801.33(8)

1801.33(8)


Space group
P -1       
P-1        


Hall group
-P 1       
-P 1       

Moiety formula
C34 H26 Br2 Cl2 Fe P2 Pd, C H Cl3

?


Sum formula
C35 H27 Br2 Cl5 Fe P2 Pd

C35 H27 Br2 Cl5 Fe P2 Pd



Mr
1008.81
1008.83



Dx,g cm-3
1.860
1.860



Z
2
2



Mu (mm-1)
3.606
3.606



F000
988.0
988.0


F000'
987.68




h,k,lmax
13,15,21
13,15,21


Nref
8254        
8237        


Tmin,Tmax
0.425,0.749
0.478,0.761


Tmin'
0.417




Correction method= MULTI-SCAN




Data completeness= 0.998
Theta(max)= 27.480



R(reflections)= 0.0398(  6426)
wR2(reflections)= 0.0972(  8237)


S = 1.034
Npar= 452


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 B
PLAT431_ALERT_2_B Short Inter HL..A Contact  Br2    ..  Cl42    ..       3.25 Ang. 
PLAT432_ALERT_2_B Short Inter X...Y Contact  Cl43   ..  C15     ..       3.13 Ang. 
PLAT432_ALERT_2_B Short Inter X...Y Contact  C21    ..  Cl52    ..       3.09 Ang. 
Alert level C
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for        C15     
PLAT432_ALERT_2_C Short Inter X...Y Contact  C22    ..  Cl52    ..       3.23 Ang. 
PLAT244_ALERT_4_C Low   'Solvent' Ueq as Compared to Neighbors of         C41     
PLAT244_ALERT_4_C Low   'Solvent' Ueq as Compared to Neighbors of         C51     
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd.  #          2      
              C H Cl3                                                          
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd.  #          3      
              C H Cl3                                                          
Alert level G
PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints .......         72      
PLAT154_ALERT_1_G The su's on the Cell Angles are Equal  (x 10000)        100 Deg. 
PLAT302_ALERT_4_G Note: Anion/Solvent Disorder ...................      50.00 Perc.
   0 ALERT level A = In general: serious problem
   3 ALERT level B = Potentially serious problem
   6 ALERT level C = Check and explain
   3 ALERT level G = General alerts; check

   1 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   5 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
   5 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 2005src1385 - ellipsoid plot





 Download CIF editor (publCIF) from the IUCr 

 Download CIF editor (enCIFer) from the CCDC 

 Test a new CIF entry