checkCIF/PLATON report (basic structural check)

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





Datablock: 04src0238


Bond precision:
   C-C = 0.0062 A
Wavelength=0.71073



Cell:
a=12.342(3)
b=14.132(3)
c=12.611(3)



alpha=90
beta=90.835(18)
gamma=90


Temperature: 
120 K






Calculated
Reported


Volume
2199.3(9)

2199.3(9)


Space group
P 21/n     
P2(1)/n    


Hall group
-P 2yn     
-P 2yn     

Moiety formula
C11 H24 Cl3 N4 O5 P3

?


Sum formula
C11 H24 Cl3 N4 O5 P3

C11 H24 Cl3 N4 O5 P3



Mr
491.60
491.60



Dx,g cm-3
1.485
1.485



Z
4
4



Mu (mm-1)
0.663
0.663



F000
1016.0
1016.0


F000'
1019.33




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


Nref
5057        
5047        


Tmin,Tmax
0.735,0.793
0.733,0.801


Tmin'
0.711




Correction method= EMPIRICAL




Data completeness= 0.998
Theta(max)= 27.500



R(reflections)= 0.0591(  3746)
wR2(reflections)= 0.1592(  5047)


S = 1.046
Npar= 240


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
PLAT222_ALERT_3_B Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       4.74 Ratio
PLAT241_ALERT_2_B Check High      Ueq as Compared to Neighbors for         C8     
PLAT360_ALERT_2_B Short  C(sp3)-C(sp3) Bond  C7     -   C8     ...       1.31 Ang. 
Alert level C
PLAT094_ALERT_2_C Ratio of Maximum / Minimum Residual Density ....       2.05      
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for         P1     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for         P2     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for         O3     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for         O5     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for         C9     
PLAT245_ALERT_2_C U(iso) H4N     Smaller than U(eq) N4      by ...       0.02 AngSq
PLAT340_ALERT_3_C Low Bond Precision on  C-C Bonds (x 1000) Ang ..          6      
PLAT352_ALERT_3_C Short   N-H Bond (0.87A)   N4     -   H4N    ...       0.68 Ang. 
PLAT153_ALERT_1_C The su's on the Cell Axes   are Equal (x 100000)        300 Ang. 
Alert level G
PLAT128_ALERT_4_G Non-standard setting of Space-group P21/c   ....      P21/n      
PLAT793_ALERT_4_G The Model has Chirality at P2      (Verify) ....          S      
PLAT793_ALERT_4_G The Model has Chirality at P3      (Verify) ....          S      
   0 ALERT level A = In general: serious problem
   3 ALERT level B = Potentially serious problem
  10 ALERT level C = Check and explain
   3 ALERT level G = General alerts; check

   1 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   9 ALERT type 2 Indicator that the structure model may be wrong or deficient
   3 ALERT type 3 Indicator that the structure quality may be low
   3 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 04src0238 - ellipsoid plot





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