checkCIF/PLATON report (basic structural check)

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





Datablock: 2009src0013pbca


Bond precision:
   C-C = 0.0058 A
Wavelength=0.71073



Cell:
a=15.5741(6)
b=14.8047(4)
c=18.4602(8)



alpha=90
beta=90
gamma=90


Temperature: 
120 K






Calculated
Reported


Volume
4256.4(3)
4256.4(3)


Space group
P b c a    
Pbca       


Hall group
-P 2ac 2ab 
 ?         

Moiety formula
C12 H12 N8 Zn2, C3 H7 N O

?


Sum formula
C15 H19 N9 O Zn2

C7.50 H9.50 N4.50 O0.50 ZN



Mr
472.17
236.07



Dx,g cm-3
1.474
1.474



Z
8
16



Mu (mm-1)
2.277
2.277



F000
1920.0
1920.0


F000'
1924.87




h,k,lmax
20,19,23
20,19,23


Nref
4874        
4866        


Tmin,Tmax
0.554,0.796
0.478,0.804


Tmin'
0.417




Correction method= MULTI-SCAN




Data completeness= 0.998
Theta(max)= 27.480



R(reflections)= 0.0473(  3217)
wR2(reflections)= 0.1143(  4866)


S = 1.014
Npar= 244


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
PLAT041_ALERT_1_C Calc. and Rep. SumFormula Strings    Differ ....          ?
PLAT045_ALERT_1_C Calculated and Reported Z Differ by ............       0.50 Ratio
PLAT223_ALERT_4_C Large Solvent/Anion  H     Ueq(max)/Ueq(min) ...       3.49 Ratio
PLAT244_ALERT_4_C Low   'Solvent' Ueq as Compared to Neighbors for        N53     
PLAT244_ALERT_4_C Low   'Solvent' Ueq as Compared to Neighbors for        N63     
PLAT764_ALERT_4_C Overcomplete CIF Bond List Detected (Rep/Expd) .       1.17 Ratio
Alert level G
PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints .......          8      
PLAT302_ALERT_4_G Anion/Solvent Disorder .........................      50.00 Perc.
   0 ALERT level A = In general: serious problem
   0 ALERT level B = Potentially serious problem
   6 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
   0 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
   5 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 12/11/2008; check.def file version of 12/11/2008

Datablock 2009src0013pbca - ellipsoid plot





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