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 = 0.0052 A
Wavelength=0.71073



Cell:
a=28.9660(4)
b=11.0725(2)
c=26.3419(5)



alpha=90
beta=103.633(1)
gamma=90


Temperature: 
120 K






Calculated
Reported


Volume
8210.5(2)

8210.5(2)


Space group
C 2/c      
C2/c       


Hall group
-C 2yc     
-C 2yc     

Moiety formula
C72 H52 Mn4 N16 O8, 2(C3 H8 O), 4(Cl O4), 2(H2 O)

?


Sum formula
C78 H72 Cl4 Mn4 N16 O28

C78 H72 Cl4 Mn4 N16 O28



Mr
2043.08
2043.08



Dx,g cm-3
1.653
1.653



Z
4
4



Mu (mm-1)
0.826
0.826



F000
4176.0
4176.0


F000'
4185.61




h,k,lmax
37,14,34
37,14,34


Nref
9411        
9393        


Tmin,Tmax
0.961,0.976
0.814,0.976


Tmin'
0.807




Correction method= MULTI-SCAN




Data completeness= 0.998
Theta(max)= 27.470



R(reflections)= 0.0577(  6361)
wR2(reflections)= 0.1382(  9393)


S = 1.029
Npar= 600


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 C
RINTA01_ALERT_3_C  The value of Rint is greater than 0.12
            Rint given   0.150
PLAT417_ALERT_2_C Short Inter D-H..H-D       H2O    ..  H50B    ..       2.11 Ang. 
PLAT244_ALERT_4_C Low   'Solvent' Ueq as Compared to Neighbors of        Cl41     
PLAT244_ALERT_4_C Low   'Solvent' Ueq as Compared to Neighbors of        Cl45     
PLAT731_ALERT_1_C Bond    Calc     0.86(4), Rep   0.854(18) ......       2.22 su-Ra
              O50  -H50B    1.555   1.555                                      
PLAT735_ALERT_1_C D-H     Calc     0.86(4), Rep   0.854(18) ......       2.22 su-Ra
              O50  -H50B    1.555   1.555                                      
Alert level G
PLAT083_ALERT_2_G SHELXL Second Parameter in WGHT Unusually Large.      22.30      
PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints .......          5      
   0 ALERT level A = In general: serious problem
   0 ALERT level B = Potentially serious problem
   6 ALERT level C = Check and explain
   2 ALERT level G = General alerts; check

   2 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   2 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 13/08/2009; check.def file version of 12/08/2009

Datablock s92 - ellipsoid plot





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