checkCIF/PLATON report (basic structural check)

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





Datablock: 2008src1195


Bond precision:
   C-C = 0.0120 A
Wavelength=0.71073



Cell:
a=30.8593(6)
b=6.0109(1)
c=14.3854(2)



alpha=90
beta=100.778(1)
gamma=90


Temperature: 
120 K






Calculated
Reported


Volume
2621.31(8)
2621.31(8)


Space group
C 2/c      
C2/c       


Hall group
-C 2yc     
 ?         

Moiety formula
C6 H12 Cl10 N6 O2 P6

?


Sum formula
C6 H12 Cl10 N6 O2 P6

C6 H12 Cl10 N6 O2 P6



Mr
740.54
740.54



Dx,g cm-3
1.877
1.876



Z
4
4



Mu (mm-1)
1.450
1.450



F000
1464.0
1464.0


F000'
1472.58




h,k,lmax
40,7,18
40,7,18


Nref
3013        
2998        


Tmin,Tmax
0.565,0.930
0.595,0.931


Tmin'
0.554




Correction method= MULTI-SCAN




Data completeness= 0.995
Theta(max)= 27.490



R(reflections)= 0.0827(  2804)
wR2(reflections)= 0.2211(  2998)


S = 1.132
Npar= 136


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
PLAT340_ALERT_3_B Low Bond Precision on C-C Bonds (x 1000) Ang ...         12      
Alert level C
DIFMX01_ALERT_2_C  The maximum difference density is > 0.1*ZMAX*0.75
            _refine_diff_density_max given =      1.381
            Test value =      1.275
DIFMX02_ALERT_1_C  The maximum difference density is > 0.1*ZMAX*0.75
            The relevant atom site should be identified.
PLAT097_ALERT_2_C Large Reported Max. (Positive) Residual Density.       1.38 eA-3 
PLAT213_ALERT_2_C Atom C1      has ADP max/min Ratio .............       3.20 prola
Alert level G
PLAT083_ALERT_2_G SHELXL Second Parameter in WGHT Unusually Large.     161.28      
   0 ALERT level A = In general: serious problem
   1 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
   4 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
   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 19/05/2009; check.def file version of 13/05/2009

Datablock 2008src1195 - ellipsoid plot





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