checkCIF/PLATON report (basic structural check)

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





Datablock: s92


Bond precision:
   C-C = 0.0030 A
Wavelength=0.71073



Cell:
a=6.2157(12)
b=9.6972(19)
c=11.921(2)



alpha=89.14(3)
beta=79.65(3)
gamma=81.51(3)


Temperature: 
150 K






Calculated
Reported


Volume
699.1(2)

699.0(2)


Space group
P -1       
P-1        


Hall group
-P 1       
-P 1       

Moiety formula
C8 H22 O5 Si2

?


Sum formula
C8 H22 O5 Si2

C8 H22 O5 Si2



Mr
254.44
254.44



Dx,g cm-3
1.209
1.209



Z
2
2



Mu (mm-1)
0.254
0.254



F000
276.0
276.0


F000'
276.46




h,k,lmax
8,12,15
8,12,15


Nref
3197        
3090        


Tmin,Tmax
0.964,0.970
0.951,0.970


Tmin'
0.950




Correction method= EMPIRICAL




Data completeness= 0.967
Theta(max)= 27.500



R(reflections)= 0.0443(  2401)
wR2(reflections)= 0.1264(  3090)


S = 1.065
Npar= 146


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 A
PLAT417_ALERT_2_A Short Inter D-H..H-D       H1     ..  H1      ..       1.17 Ang. 
PLAT417_ALERT_2_A Short Inter D-H..H-D       H3     ..  H5      ..       1.16 Ang. 
Alert level B
PLAT112_ALERT_2_B ADDSYM Detects Additional (Pseudo) Symm. Elem...          B     
Alert level C
PLAT029_ALERT_3_C _diffrn_measured_fraction_theta_full Low .......       0.97      
Alert level G
PLAT396_ALERT_2_G Deviating Si-O-Si Angle from 150 Deg for      O2     166.50 Deg. 
PLAT154_ALERT_1_G The su's on the Cell Angles are Equal  (x 10000)       3000 Deg. 
   2 ALERT level A = In general: serious problem
   1 ALERT level B = Potentially serious problem
   1 ALERT level C = Check and explain
   2 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 13/08/2009; check.def file version of 12/08/2009

Datablock s92 - ellipsoid plot





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