checkCIF/PLATON report (basic structural check)

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





Datablock: s93


Bond precision:
   C-C = 0.0038 A
Wavelength=0.71073



Cell:
a=17.648(3)
b=12.6089(18)
c=22.985(4)



alpha=90
beta=90
gamma=90


Temperature: 
120 K






Calculated
Reported


Volume
5114.7(14)

5114.6(15)


Space group
P b c n    
Pbcn       


Hall group
-P 2n 2ab  
-P 2an 2ab 

Moiety formula
C44 H36 N16 Zn2, 4(Cl O4)

?


Sum formula
C44 H36 Cl4 N16 O16 Zn2

C44 H36 Cl4 N16 O16 Zn2



Mr
1317.47
1317.43



Dx,g cm-3
1.711
1.711



Z
4
4



Mu (mm-1)
1.235
1.235



F000
2672.0
2672.0


F000'
2677.70




h,k,lmax
22,16,29
22,16,29


Nref
5761        
5740        


Tmin,Tmax
0.781,0.884
0.790,0.886


Tmin'
0.781




Correction method= MULTI-SCAN




Data completeness= 0.996
Theta(max)= 27.300



R(reflections)= 0.0418(  4698)
wR2(reflections)= 0.1018(  5740)


S = 1.068
Npar= 370


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
PLAT432_ALERT_2_C Short Inter X...Y Contact  O1     ..  C7      ..       2.96 Ang. 
PLAT432_ALERT_2_C Short Inter X...Y Contact  O3     ..  C12     ..       2.95 Ang. 
PLAT432_ALERT_2_C Short Inter X...Y Contact  O12    ..  C10     ..       2.94 Ang. 
PLAT127_ALERT_1_C Implicit Hall Symbol  Inconsistent with Explicit    -P 2an 2ab   
PLAT244_ALERT_4_C Low   'Solvent' Ueq as Compared to Neighbors of        Cl11     
Alert level G
PLAT083_ALERT_2_G SHELXL Second Parameter in WGHT Unusually Large.       6.86      
   0 ALERT level A = In general: serious problem
   0 ALERT level B = Potentially serious problem
   5 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
   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 s93 - ellipsoid plot





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