checkCIF/PLATON report (basic structural check)

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





Datablock: 2009src0297


Bond precision:
   C-C = 0.0058 A
Wavelength=0.71073



Cell:
a=12.0632(15)
b=17.471(2)
c=11.7628(11)



alpha=90
beta=105.363(7)
gamma=90


Temperature: 
120 K






Calculated
Reported


Volume
2390.5(5)
2390.5(5)


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


Hall group
-P 2ybc    
 ?         

Moiety formula
C27 H29 N3 O3

?


Sum formula
C27 H29 N3 O3

C27 H29 N3 O3



Mr
443.53
443.53



Dx,g cm-3
1.232
1.232



Z
4
4



Mu (mm-1)
0.081
0.081



F000
944.0
944.0


F000'
944.39




h,k,lmax
15,22,14
15,21,14


Nref
5028        
4937        


Tmin,Tmax
0.990,0.998
0.984,0.998


Tmin'
0.984




Correction method= MULTI-SCAN




Data completeness= 0.982
Theta(max)= 26.630



R(reflections)= 0.1086(  2829)
wR2(reflections)= 0.1953(  4937)


S = 1.113
Npar= 303


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
RINTA01_ALERT_3_B  The value of Rint is greater than 0.18
            Rint given   0.187
PLAT020_ALERT_3_B The value of Rint is greater than 0.12 .........       0.19      
Alert level C
RFACG01_ALERT_3_C  The value of the R factor is > 0.10
            R factor given   0.109
PLAT082_ALERT_2_C High R1 Value ..................................       0.11      
PLAT220_ALERT_2_C Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       2.58 Ratio
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for        C26     
PLAT340_ALERT_3_C Low Bond Precision on C-C Bonds (x 1000) Ang ...          6      
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd.  #          1      
              C27 H29 N3 O3                                                    
Alert level G
PLAT066_ALERT_1_G Predicted and Reported Transmissions Identical .          ?
PLAT793_ALERT_4_G The Model has Chirality at C1      (Verify) ....          S      
PLAT793_ALERT_4_G The Model has Chirality at C3      (Verify) ....          S      
PLAT793_ALERT_4_G The Model has Chirality at C14     (Verify) ....          S      
   0 ALERT level A = In general: serious problem
   2 ALERT level B = Potentially serious problem
   6 ALERT level C = Check and explain
   4 ALERT level G = General alerts; check

   1 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
   4 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 25/02/2009; check.def file version of 25/02/2009

Datablock 2009src0297 - ellipsoid plot





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