checkCIF/PLATON report (basic structural check)

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





Datablock: 05src0140


Bond precision:
   C-C = 0.0046 A
Wavelength=0.71073



Cell:
a=11.2450(7)
b=9.0486(8)
c=34.6489(18)



alpha=90
beta=97.632(5)
gamma=90


Temperature: 
120 K






Calculated
Reported


Volume
3494.4(4)

3494.3(4)


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


Hall group
-P 2ybc    
-P 2ybc    

Moiety formula
C32 H46 Cl Fe N2 O2, C H2 Cl2

C32 H46 Cl Fe N2 O2, C H2 Cl2


Sum formula
C33 H48 Cl3 Fe N2 O2

C33 H48 Cl3 Fe N2 O2



Mr
666.93
666.93



Dx,g cm-3
1.268
1.268



Z
4
4



Mu (mm-1)
0.691
0.691



F000
1412.0
1412.0


F000'
1415.55




h,k,lmax
14,11,44
14,11,44


Nref
8020        
7994        


Tmin,Tmax
0.833,0.946
0.809,0.947


Tmin'
0.802




Correction method= MULTI-SCAN




Data completeness= 0.997
Theta(max)= 27.480



R(reflections)= 0.0552(  5161)
wR2(reflections)= 0.1325(  7994)


S = 1.047
Npar= 410


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) ...       5.13 Ratio
PLAT222_ALERT_3_A Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       5.96 Ratio
Alert level C
PLAT213_ALERT_2_C Atom C27             has ADP max/min Ratio .....       3.40 prola
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        C29     
PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor ....       2.03      
PLAT244_ALERT_4_C Low   'Solvent' Ueq as Compared to Neighbors of         C51     
Alert level G
PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints .......         36      
PLAT302_ALERT_4_G Note: Anion/Solvent Disorder ...................      50.00 Perc.
   2 ALERT level A = In general: serious problem
   0 ALERT level B = Potentially serious problem
   4 ALERT level C = Check and explain
   2 ALERT level G = General alerts; check

   0 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   4 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 05src0140 - ellipsoid plot





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