checkCIF/PLATON report (basic structural check)

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





Datablock: 2005src0721


Bond precision:
   C-C = 0.0078 A
Wavelength=0.71073



Cell:
a=12.465(13)
b=14.37(3)
c=14.461(14)



alpha=62.10(13)
beta=84.68(10)
gamma=89.27(10)


Temperature: 
120 K






Calculated
Reported


Volume
2278(6)

2279(5)


Space group
P -1       
P-1        


Hall group
-P 1       
-P 1       

Moiety formula
C36 H2 B2 F30 P, 0.5(C16 H32 Li2 O8)

C36 H2 B2 F30 P1, C8 H16 LI O4


Sum formula
C44 H18 B2 F30 Li O4 P

C44 H18 B2 F30 Li O4 P



Mr
1240.11
1240.11



Dx,g cm-3
1.808
1.807



Z
2
2



Mu (mm-1)
0.230
0.230



F000
1224.0
1224.0


F000'
1225.48




h,k,lmax
16,18,18
16,18,18


Nref
10439        
10370        


Tmin,Tmax
0.986,0.995
0.969,0.995


Tmin'
0.968




Correction method= MULTI-SCAN




Data completeness= 0.993
Theta(max)= 27.480



R(reflections)= 0.0920(  5853)
wR2(reflections)= 0.1623( 10370)


S = 1.086
Npar= 739


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 B
PLAT148_ALERT_3_B su on the      a  - Axis is Too Large (x 1000) .         13 Ang. 
PLAT148_ALERT_3_B su on the      b  - Axis is Too Large (x 1000) .         30 Ang. 
PLAT149_ALERT_3_B su on the  alpha   Angle is Too Large (x 100) ..         13 Deg. 
PLAT149_ALERT_3_B su on the   beta   Angle is Too Large (x 100) ..         10 Deg. 
PLAT149_ALERT_3_B su on the  gamma   Angle is Too Large (x 100) ..         10 Deg. 
PLAT432_ALERT_2_B Short Inter X...Y Contact  F15    ..  C21     ..       2.84 Ang. 
Alert level C
RINTA01_ALERT_3_C  The value of Rint is greater than 0.12
            Rint given   0.123
PLAT020_ALERT_3_C The value of Rint is greater than 0.12 .........       0.12      
PLAT340_ALERT_3_C Low Bond Precision on  C-C Bonds (x 1000) Ang ..          8      
PLAT042_ALERT_1_C Calc. and Reported MoietyFormula Strings  Differ          ?
   0 ALERT level A = In general: serious problem
   6 ALERT level B = Potentially serious problem
   4 ALERT level C = Check and explain
   0 ALERT level G = General alerts; check

   1 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   1 ALERT type 2 Indicator that the structure model may be wrong or deficient
   8 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 2005src0721 - ellipsoid plot





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