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 = 0.0067 A
Wavelength=0.71069



Cell:
a=15.449(6)
b=9.065(4)
c=29.222(16)



alpha=90
beta=96.233(1)
gamma=90


Temperature: 
120 K






Calculated
Reported


Volume
4068(3)

4068(3)


Space group
P 21/c     
P21/c      


Hall group
-P 2ybc    
-P 2ybc    

Moiety formula
C20 H26 N6 O4

C20 H26 N6 O4


Sum formula
C20 H26 N6 O4

C20 H26 N6 O4



Mr
414.47
414.47



Dx,g cm-3
1.354
1.353



Z
8
8



Mu (mm-1)
0.097
0.097



F000
1760.0
1760.0


F000'
1760.74




h,k,lmax
18,10,34
18,10,34


Nref
7203        
6942        


Tmin,Tmax
0.991,0.996
0.986,0.996


Tmin'
0.986




Correction method= MULTI-SCAN




Data completeness= 0.964
Theta(max)= 25.030



R(reflections)= 0.0690(  3294)
wR2(reflections)= 0.2305(  6942)


S = 0.838
Npar= 558


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) ...       6.85 Ratio
Alert level C
PLAT026_ALERT_3_C Ratio Observed / Unique Reflections too Low ....         47 Perc.
PLAT029_ALERT_3_C _diffrn_measured_fraction_theta_full Low .......       0.96      
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for        C31     
PLAT245_ALERT_2_C U(iso) H4N     Smaller than U(eq) N10     by ...       0.01 AngSq
PLAT340_ALERT_3_C Low Bond Precision on  C-C Bonds (x 1000) Ang ..          7      
PLAT480_ALERT_4_C Long H...A H-Bond Reported H4N    ..  O7      ..       2.67 Ang. 
Alert level G
PLAT072_ALERT_2_G SHELXL First Parameter in WGHT Unusually Large..       0.14      
   1 ALERT level A = In general: serious problem
   0 ALERT level B = Potentially serious problem
   6 ALERT level C = Check and explain
   1 ALERT level G = General alerts; check

   0 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   3 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
   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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