checkCIF/PLATON report (basic structural check)

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





Datablock: 2005src0328


Bond precision:
       = 0.0000 A
Wavelength=0.71073



Cell:
a=7.747(9)
b=15.519(18)
c=25.745(8)



alpha=90
beta=90
gamma=90


Temperature: 
120 K






Calculated
Reported


Volume
3095(5)

3095(5)


Space group
P b c a    
Pbca       


Hall group
-P 2ac 2ab 
-P 2ac 2ab 

Moiety formula
C16 H24 N2 Ru

?


Sum formula
C16 H24 N2 Ru

C16 H24 N2 Ru



Mr
345.44
345.44



Dx,g cm-3
1.483
1.483



Z
8
8



Mu (mm-1)
1.002
1.002



F000
1424.0
1424.0


F000'
1414.23




h,k,lmax
10,20,33
9,19,33


Nref
3542        
3397        


Tmin,Tmax
0.965,0.980
0.840,0.980


Tmin'
0.835




Correction method= MULTI-SCAN




Data completeness= 0.959
Theta(max)= 27.480



R(reflections)= 0.1089(  1750)
wR2(reflections)= 0.2333(  3397)


S = 1.114
Npar= 352


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
PLAT029_ALERT_3_B _diffrn_measured_fraction_theta_full Low .......       0.96      
PLAT148_ALERT_3_B su on the      a  - Axis is Too Large (x 1000) .          9 Ang. 
PLAT148_ALERT_3_B su on the      b  - Axis is Too Large (x 1000) .         18 Ang. 
Alert level C
RFACG01_ALERT_3_C  The value of the R factor is > 0.10
            R factor given   0.109
RINTA01_ALERT_3_C  The value of Rint is greater than 0.12
            Rint given   0.172
PLAT020_ALERT_3_C The value of Rint is greater than 0.12 .........       0.17      
PLAT082_ALERT_2_C High R1 Value ..................................       0.11      
PLAT088_ALERT_3_C Poor Data / Parameter Ratio ....................       9.65      
Alert level G
PLAT083_ALERT_2_G SHELXL Second Parameter in WGHT Unusually Large.      72.18      
PLAT301_ALERT_3_G Note: Main Residue  Disorder ...................      32.00 Perc.
PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints .......        423      
   0 ALERT level A = In general: serious problem
   3 ALERT level B = Potentially serious problem
   5 ALERT level C = Check and explain
   3 ALERT level G = General alerts; check

   0 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
   9 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 2005src0328 - ellipsoid plot





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