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 = 0.0049 A
Wavelength=0.71073



Cell:
a=8.2994(2)
b=11.9644(3)
c=15.7923(3)



alpha=103.627(1)
beta=99.058(2)
gamma=105.028(1)


Temperature: 
120 K






Calculated
Reported


Volume
1431.42(6)

1431.42(6)


Space group
P -1       
P-1        


Hall group
-P 1       
-P 1       

Moiety formula
C21 H21 N4 Ni2 O2 S2, C3 H7 N O, F6 P

?


Sum formula
C24 H28 F6 N5 Ni2 O3 P S2

C24 H28 F6 N5 Ni2 O3 P S2



Mr
761.00
761.02



Dx,g cm-3
1.766
1.766



Z
2
2



Mu (mm-1)
1.594
1.594



F000
776.0
776.0


F000'
778.41




h,k,lmax
10,15,20
10,15,20


Nref
6560        
6544        


Tmin,Tmax
0.716,0.880
0.629,0.883


Tmin'
0.595




Correction method= MULTI-SCAN




Data completeness= 0.998
Theta(max)= 27.480



R(reflections)= 0.0457(  5354)
wR2(reflections)= 0.1073(  6544)


S = 1.100
Npar= 397


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
PLAT772_ALERT_2_A Suspect O-H Bond in CIF:   O1     --  H1O     ..       1.33 Ang. 
Alert level C
PLAT222_ALERT_3_C Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       3.81 Ratio
PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor ....       2.50      
PLAT244_ALERT_4_C Low   'Solvent' Ueq as Compared to Neighbors of         N31     
PLAT244_ALERT_4_C Low   'Solvent' Ueq as Compared to Neighbors of          P1     
   1 ALERT level A = In general: serious problem
   0 ALERT level B = Potentially serious problem
   4 ALERT level C = Check and explain
   0 ALERT level G = General alerts; check

   0 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
   1 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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