checkCIF/PLATON report (basic structural check)

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





Datablock: 2009src0523


Bond precision:
   C-C = 0.0039 A
Wavelength=0.71073



Cell:
a=10.2479(3)
b=12.5527(4)
c=15.9489(5)



alpha=105.062(2)
beta=106.841(2)
gamma=101.499(2)


Temperature: 
120 K






Calculated
Reported


Volume
1810.55(11)

1810.54(10)


Space group
P -1       
P-1        


Hall group
-P 1       
 ?         

Moiety formula
C40 H56 O28 Si8, 0.5(C32 H72 N2), F

?


Sum formula
C56 H92 F N O28 Si8

C56 H92 F N O28 Si8



Mr
1471.03
1471.03



Dx,g cm-3
1.349
1.349



Z
1
1



Mu (mm-1)
0.230
0.230



F000
780.0
780.0


F000'
781.07




h,k,lmax
13,16,20
13,16,20


Nref
8308        
8287        


Tmin,Tmax
0.895,0.986
0.874,0.986


Tmin'
0.871




Correction method= MULTI-SCAN




Data completeness= 0.997
Theta(max)= 27.480



R(reflections)= 0.0455(  6064)
wR2(reflections)= 0.1206(  8287)


S = 1.046
Npar= 545


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
PLAT222_ALERT_3_A Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       5.67 Ratio
PLAT432_ALERT_2_A Short Inter X...Y Contact  Si1    ..  F1      ..       2.64 Ang. 
PLAT432_ALERT_2_A Short Inter X...Y Contact  Si2    ..  F1      ..       2.66 Ang. 
PLAT432_ALERT_2_A Short Inter X...Y Contact  Si3    ..  F1      ..       2.63 Ang. 
PLAT432_ALERT_2_A Short Inter X...Y Contact  Si4    ..  F1      ..       2.64 Ang. 
PLAT432_ALERT_2_A Short Inter X...Y Contact  O142   ..  C209    ..       2.65 Ang. 
PLAT432_ALERT_2_A Short Inter X...Y Contact  C144   ..  C144    ..       2.88 Ang. 
Alert level B
PLAT220_ALERT_2_B Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       4.54 Ratio
PLAT413_ALERT_2_B Short Inter XH3 .. XHn     H35C   ..  H21R    ..       1.93 Ang. 
PLAT432_ALERT_2_B Short Inter X...Y Contact  O142   ..  C101    ..       2.75 Ang. 
PLAT432_ALERT_2_B Short Inter X...Y Contact  C145   ..  C211    ..       2.91 Ang. 
Alert level C
PLAT220_ALERT_2_C Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       3.23 Ratio
PLAT222_ALERT_3_C Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       4.00 Ratio
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for       C206     
PLAT431_ALERT_2_C Short Inter HL..A Contact  F1     ..  O6      ..       2.69 Ang. 
PLAT431_ALERT_2_C Short Inter HL..A Contact  F1     ..  O6      ..       2.69 Ang. 
PLAT431_ALERT_2_C Short Inter HL..A Contact  F1     ..  O5      ..       2.69 Ang. 
PLAT431_ALERT_2_C Short Inter HL..A Contact  F1     ..  O5      ..       2.69 Ang. 
PLAT431_ALERT_2_C Short Inter HL..A Contact  F1     ..  O4      ..       2.70 Ang. 
PLAT431_ALERT_2_C Short Inter HL..A Contact  F1     ..  O4      ..       2.70 Ang. 
PLAT431_ALERT_2_C Short Inter HL..A Contact  F1     ..  O2      ..       2.70 Ang. 
PLAT431_ALERT_2_C Short Inter HL..A Contact  F1     ..  O2      ..       2.70 Ang. 
PLAT431_ALERT_2_C Short Inter HL..A Contact  F1     ..  O3      ..       2.72 Ang. 
PLAT431_ALERT_2_C Short Inter HL..A Contact  F1     ..  O3      ..       2.72 Ang. 
PLAT431_ALERT_2_C Short Inter HL..A Contact  F1     ..  O1      ..       2.74 Ang. 
PLAT431_ALERT_2_C Short Inter HL..A Contact  F1     ..  O1      ..       2.74 Ang. 
PLAT432_ALERT_2_C Short Inter X...Y Contact  O142   ..  C211    ..       2.92 Ang. 
PLAT432_ALERT_2_C Short Inter X...Y Contact  C145   ..  C103    ..       3.16 Ang. 
Alert level G
PLAT301_ALERT_3_G Note: Main Residue  Disorder ...................      18.00 Perc.
PLAT396_ALERT_2_G Deviating Si-O-Si Angle from 150 Deg for      O1     138.80 Deg. 
PLAT396_ALERT_2_G Deviating Si-O-Si Angle from 150 Deg for      O3     138.90 Deg. 
PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints .......        344      
PLAT154_ALERT_1_G The su's on the Cell Angles are Equal  (x 10000)        200 Deg. 
PLAT779_ALERT_4_G Suspect or Irrelevant (Bond) Angle in CIF ......       6.20 Deg. 
              C42  -O41  -C142    1.555   1.555   1.555                        
PLAT811_ALERT_5_G No ADDSYM Analysis: Too Many Excluded Atoms ....          !
   7 ALERT level A = In general: serious problem
   4 ALERT level B = Potentially serious problem
  17 ALERT level C = Check and explain
   7 ALERT level G = General alerts; check

   1 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
  28 ALERT type 2 Indicator that the structure model may be wrong or deficient
   4 ALERT type 3 Indicator that the structure quality may be low
   1 ALERT type 4 Improvement, methodology, query or suggestion
   1 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 2009src0523 - ellipsoid plot





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