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 = 0.0057 A
Wavelength=0.71073



Cell:
a=25.787(4)
b=12.6876(15)
c=15.5818(17)



alpha=90
beta=106.758(12)
gamma=90


Temperature: 
120 K






Calculated
Reported


Volume
4881.5(11)

4881.5(11)


Space group
C 2/c      
C2/c       


Hall group
-C 2yc     
-C 2yc     

Moiety formula
2(C25 H25 Cl N2 O4 Zr), C H2 Cl2

C25 H25 CL N2 O4 ZR, 0.5(C H2 CL2)


Sum formula
C51 H52 Cl4 N4 O8 Zr2

C25.50 H26 CL2 N2 O4 ZR



Mr
1173.21
586.60



Dx,g cm-3
1.596
1.596



Z
4
8



Mu (mm-1)
0.705
0.705



F000
2392.0
2392.0


F000'
2371.23




h,k,lmax
33,16,20
33,16,20


Nref
5601        
5546        


Tmin,Tmax
0.809,0.986
0.816,0.986


Tmin'
0.809




Correction method= MULTI-SCAN




Data completeness= 0.990
Theta(max)= 27.480



R(reflections)= 0.0540(  3385)
wR2(reflections)= 0.1189(  5546)


S = 0.992
Npar= 314


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 Reported SumFormula    Strings  Differ          ?
PLAT042_ALERT_1_C Calc. and Reported MoietyFormula Strings  Differ          ?
PLAT045_ALERT_1_C Calculated and Reported Z Differ by ............       0.50 Ratio
   0 ALERT level A = In general: serious problem
   0 ALERT level B = Potentially serious problem
   3 ALERT level C = Check and explain
   0 ALERT level G = General alerts; check

   3 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
   0 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 s93 - ellipsoid plot





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