checkCIF/PLATON report (basic structural check)

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





Datablock: 2005src0806b


Bond precision:
   C-C = 0.0033 A
Wavelength=0.71073



Cell:
a=13.1434(9)
b=13.546(1)
c=15.5201(10)



alpha=102.394(5)
beta=104.117(5)
gamma=92.925(5)


Temperature: 
120 K






Calculated
Reported


Volume
2601.7(3)

2601.7(3)


Space group
P -1       
P-1        


Hall group
-P 1       
-P 1       

Moiety formula
C57 H54 Cl O3 P3 Ru, C H Cl3

?


Sum formula
C58 H55 Cl4 O3 P3 Ru

C58 H55 Cl4 O3 P3 Ru



Mr
1135.80
1135.80



Dx,g cm-3
1.450
1.450



Z
2
2



Mu (mm-1)
0.644
0.644



F000
1168.0
1168.0


F000'
1167.62




h,k,lmax
17,17,20
17,17,20


Nref
11928        
11904        


Tmin,Tmax
0.781,0.857
0.747,0.861


Tmin'
0.734




Correction method= MULTI-SCAN




Data completeness= 0.998
Theta(max)= 27.480



R(reflections)= 0.0320( 10460)
wR2(reflections)= 0.0822( 11904)


S = 1.037
Npar= 629


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
PLAT230_ALERT_2_B Hirshfeld Test Diff for    O61    --  C61     ..       7.66 su   
PLAT232_ALERT_2_B Hirshfeld Test Diff (M-X)  Ru1    --  Cl1     ..      38.27 su   
PLAT232_ALERT_2_B Hirshfeld Test Diff (M-X)  Ru1    --  C61     ..      24.84 su   
Alert level C
PLAT220_ALERT_2_C Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       3.52 Ratio
PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X)  Ru1    --  P1      ..       6.43 su   
PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X)  Ru1    --  P41     ..       6.98 su   
PLAT244_ALERT_4_C Low   'Solvent' Ueq as Compared to Neighbors of         C71     
Alert level G
PLAT154_ALERT_1_G The su's on the Cell Angles are Equal  (x 10000)        500 Deg. 
   0 ALERT level A = In general: serious problem
   3 ALERT level B = Potentially serious problem
   4 ALERT level C = Check and explain
   1 ALERT level G = General alerts; check

   1 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   6 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
   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 2005src0806b - ellipsoid plot





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