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 = 0.0056 A
Wavelength=0.71073






Cell:
a=12.7896(2)
b=16.8418(3)
c=19.3694(3)





alpha=90
beta=91.553(1)
gamma=90




Temperature: 
120 K









Calculated
Reported




Volume
4170.64(12)

4170.63(12)




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




Hall group
-P 2ybc    
-P 2ybc    


Moiety formula
C32 H68 Cu N4 O4, C2 H3 N, 2(N O3)

?



Sum formula
C34 H71 Cu N7 O10

C34 H71 Cu N7 O10





Mr
801.53
801.52





Dx,g cm-3
1.276
1.276





Z
4
4





Mu (mm-1)
0.583
0.583





F000
1732.0
1732.0




F000'
1733.98






h,k,lmax
15,20,23
15,20,23




Nref
7340        
7273        




Tmin,Tmax
0.890,0.943
0.892,0.944




Tmin'
0.890







Correction method= EMPIRICAL







Data completeness= 0.991
Theta(max)= 25.000






R(reflections)= 0.0576(  5023)
wR2(reflections)= 0.1183(  7273)





S = 1.024
Npar= 471





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
PLAT220_ALERT_2_A Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       5.24 Ratio
PLAT222_ALERT_3_A Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       6.60 Ratio

Alert level B
PLAT242_ALERT_2_B Check Low       Ueq as Compared to Neighbors for        C22     
PLAT413_ALERT_2_B Short Inter XH3 .. XHn     H8B    ..  H24A    ..       1.93 Ang. 

Alert level C
PLAT213_ALERT_2_C Atom C24             has ADP max/min Ratio .....       3.10 prola
PLAT230_ALERT_2_C Hirshfeld Test Diff for    O1     --  C11     ..       6.22 su   
PLAT414_ALERT_2_C Short Intra D-H..H-X       H1     ..  H13A    ..       1.97 Ang. 
PLAT601_ALERT_2_C Structure Contains Solvent Accessible VOIDS of .      32.00 A**3 
PLAT234_ALERT_4_C Large Hirshfeld Difference C22    --  C25     ..       0.16 Ang. 
PLAT244_ALERT_4_C Low   'Solvent' Ueq as Compared to Neighbors of         C2S     
PLAT244_ALERT_4_C Low   'Solvent' Ueq as Compared to Neighbors of          N5     
PLAT244_ALERT_4_C Low   'Solvent' Ueq as Compared to Neighbors of          N6     

Alert level G
PLAT083_ALERT_2_G SHELXL Second Parameter in WGHT Unusually Large.      10.00      
PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints .......         14      
PLAT720_ALERT_4_G Number of Unusual/Non-Standard Labels ..........          3      
PLAT793_ALERT_4_G The Model has Chirality at C11     (Verify) ....          S      
PLAT793_ALERT_4_G The Model has Chirality at C21     (Verify) ....          S      
PLAT793_ALERT_4_G The Model has Chirality at C31     (Verify) ....          R      
PLAT793_ALERT_4_G The Model has Chirality at C41     (Verify) ....          R      

   2 ALERT level A = In general: serious problem
   2 ALERT level B = Potentially serious problem
   8 ALERT level C = Check and explain
   7 ALERT level G = General alerts; check

   0 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   8 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
   9 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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