checkCIF/PLATON report (basic structural check)

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





Datablock: s93


Bond precision:
   C-C = 0.0063 A
Wavelength=0.71073



Cell:
a=26.5518(7)
b=20.3208(3)
c=14.0403(4)



alpha=90
beta=101.010(1)
gamma=90


Temperature: 
120 K






Calculated
Reported


Volume
7436.1(3)

7436.1(3)


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


Hall group
-P 2ybc    
-P 2ybc    

Moiety formula
C72 H48 Mn4 N16 O8, C H4 O, 2(C2 H3 N), 2(Cl O4)

?


Sum formula
C77 H58 Cl2 Mn4 N18 O17

C77 H58 Cl2 Mn4 N18 O17



Mr
1798.08
1798.07



Dx,g cm-3
1.606
1.606



Z
4
4



Mu (mm-1)
0.821
0.821



F000
3664.0
3664.0


F000'
3671.97




h,k,lmax
34,26,18
34,26,18


Nref
17086        
16946        


Tmin,Tmax
0.854,0.968
0.815,0.968


Tmin'
0.808




Correction method= MULTI-SCAN




Data completeness= 0.992
Theta(max)= 27.500



R(reflections)= 0.0605(  8786)
wR2(reflections)= 0.1566( 16946)


S = 0.965
Npar= 1083


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
PLAT366_ALERT_2_C Short? C(sp?)-C(sp?) Bond  C93    -   C94    ...       1.38 Ang. 
PLAT413_ALERT_2_C Short Inter XH3 .. XHn     H94B   ..  H94C    ..       2.10 Ang. 
PLAT244_ALERT_4_C Low   'Solvent' Ueq as Compared to Neighbors of         C93     
PLAT244_ALERT_4_C Low   'Solvent' Ueq as Compared to Neighbors of        Cl2A     
PLAT244_ALERT_4_C Low   'Solvent' Ueq as Compared to Neighbors of        Cl2B     
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd.  #          3      
              C2 H3 N                                                          
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd.  #          4      
              C2 H3 N                                                          
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd.  #          5      
              Cl O4                                                            
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd.  #          6      
              Cl O4                                                            
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd.  #          7      
              Cl O4                                                            
Alert level G
PLAT344_ALERT_2_G Check sp?     Angle Range in Solvent/Ion for ...        C93      
PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints .......         33      
PLAT302_ALERT_4_G Note: Anion/Solvent Disorder ...................      22.00 Perc.
   0 ALERT level A = In general: serious problem
   0 ALERT level B = Potentially serious problem
  10 ALERT level C = Check and explain
   3 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
   1 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 s93 - ellipsoid plot





 Download CIF editor (publCIF) from the IUCr 

 Download CIF editor (enCIFer) from the CCDC 

 Test a new CIF entry