checkCIF/PLATON report (basic structural check)

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





Datablock: 2009src1136


Bond precision:
   C-C = 0.0096 A
Wavelength=0.71073



Cell:
a=8.8505(2)
b=16.2148(5)
c=16.5501(4)



alpha=96.967(1)
beta=93.664(2)
gamma=90.307(2)


Temperature: 
120 K






Calculated
Reported


Volume
2352.53(11)

2352.53(11)


Space group
P -1       
P-1        


Hall group
-P 1       
 ?         

Moiety formula
3(C10 H8 S8), Cl4 Fe, H2 O

?


Sum formula
C30 H26 Cl4 Fe O S24

C30 H26 Cl4 Fe O S24



Mr
1369.84
1369.60



Dx,g cm-3
1.934
1.933



Z
2
2



Mu (mm-1)
1.646
1.646



F000
1384.0
1384.0


F000'
1392.03




h,k,lmax
11,21,21
11,20,21


Nref
10760        
10656        


Tmin,Tmax
0.854,0.984
0.853,0.984


Tmin'
0.848




Correction method= MULTI-SCAN




Data completeness= 0.990
Theta(max)= 27.460



R(reflections)= 0.0814(  8378)
wR2(reflections)= 0.1627( 10656)


S = 1.201
Npar= 548


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 C
PLAT213_ALERT_2_C Atom C26             has ADP max/min Ratio .....       3.30 oblat
PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor ....       2.01      
PLAT341_ALERT_3_C Low Bond Precision on  C-C Bonds (x 1000) Ang ..         10      
PLAT431_ALERT_2_C Short Inter HL..A Contact  Cl3    ..  S2      ..       3.39 Ang. 
PLAT244_ALERT_4_C Low   'Solvent' Ueq as Compared to Neighbors of         Fe1     
PLAT731_ALERT_1_C Bond    Calc     0.86(7), Rep     0.86(2) ......       3.50 su-Ra
              O1   -H1O     1.555   1.555                                      
PLAT731_ALERT_1_C Bond    Calc     0.86(7), Rep     0.86(2) ......       3.50 su-Ra
              O1   -H2O     1.555   1.555                                      
Alert level G
PLAT083_ALERT_2_G SHELXL Second Parameter in WGHT Unusually Large.      22.97      
PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints .......          3      
   0 ALERT level A = In general: serious problem
   0 ALERT level B = Potentially serious problem
   7 ALERT level C = Check and explain
   2 ALERT level G = General alerts; check

   2 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   4 ALERT type 2 Indicator that the structure model may be wrong or deficient
   2 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 2009src1136 - ellipsoid plot





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