checkCIF/PLATON report (basic structural check)

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





Datablock: 2008src1280


Bond precision:
   C-C = 0.0087 A
Wavelength=0.71073



Cell:
a=8.9934(10)
b=10.0238(11)
c=10.5796(12)



alpha=97.045(3)
beta=107.440(3)
gamma=116.265(4)


Temperature: 
120 K






Calculated
Reported


Volume
778.78(16)
778.78(15)


Space group
P -1       
P-1        


Hall group
-P 1       
 ?         

Moiety formula
C10 H19 N6, H2 O, 3(Cl)

?


Sum formula
C10 H21 Cl3 N6 O

C10 H21 Cl3 N6 O



Mr
347.68
347.68



Dx,g cm-3
1.483
1.483



Z
2
2



Mu (mm-1)
0.594
0.594



F000
364.0
364.0


F000'
364.97




h,k,lmax
11,13,13
11,13,13


Nref
3553        
3520        


Tmin,Tmax
0.972,0.994
0.960,0.994


Tmin'
0.959




Correction method= MULTI-SCAN




Data completeness= 0.991
Theta(max)= 27.480



R(reflections)= 0.0847(  2550)
wR2(reflections)= 0.1981(  3520)


S = 1.116
Npar= 187


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
PLAT414_ALERT_2_B Short Intra D-H..H-X       H6B    ..  H12     ..       1.86 Ang. 
PLAT731_ALERT_1_B Bond    Calc    0.86(10), Rep     0.86(2) ......       5.00 su-Ra
              O1W  -H1W     1.555   1.555                                      
PLAT735_ALERT_1_B D-H     Calc    0.86(10), Rep     0.86(2) ......       5.00 su-Ra
              O1W  -H1W     1.555   1.555                                      
Alert level C
PLAT340_ALERT_3_C Low Bond Precision on C-C Bonds (x 1000) Ang ...          9      
PLAT066_ALERT_1_C Predicted and Reported Transmissions Identical .          ?
PLAT480_ALERT_4_C Long H...A H-Bond Reported H16    ..  CL2     ..       2.84 Ang. 
PLAT731_ALERT_1_C Bond    Calc     0.85(6), Rep     0.85(2) ......       3.00 su-Ra
              O1W  -H2W     1.555   1.555                                      
PLAT732_ALERT_1_C Angle   Calc      104(8), Rep      104(3) ......       2.67 su-Ra
              H1W  -O1W  -H2W     1.555   1.555   1.555                        
PLAT735_ALERT_1_C D-H     Calc     0.85(6), Rep     0.85(2) ......       3.00 su-Ra
              O1W  -H2W     1.555   1.555                                      
PLAT736_ALERT_1_C H...A   Calc     2.45(9), Rep     2.46(3) ......       3.00 su-Ra
              H1W  -CL1     1.555   2.566                                      
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd.  #          1      
              C10 H19 N6                                                       
Alert level G
PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints .......          3      
   0 ALERT level A = In general: serious problem
   3 ALERT level B = Potentially serious problem
   8 ALERT level C = Check and explain
   1 ALERT level G = General alerts; check

   7 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
   2 ALERT type 3 Indicator that the structure quality may be low
   2 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 12/11/2008; check.def file version of 12/11/2008

Datablock 2008src1280 - ellipsoid plot





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