checkCIF/PLATON report (basic structural check)

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





Datablock: 03src0571


Bond precision:
   C-C = 0.0143 A
Wavelength=0.71073



Cell:
a=18.6505(3)
b=10.5350(2)
c=33.7505(7)



alpha=90
beta=96.994(1)
gamma=90


Temperature: 
120 K






Calculated
Reported


Volume
6582.1(2)

6582.1(2)


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


Hall group
-P 2ybc    
-P 2ybc    

Moiety formula
C32 H40 F5 N O4 Pt

C32 H40 F5 N O4 Pt


Sum formula
C32 H40 F5 N O4 Pt

C32 H40 F5 N O4 Pt



Mr
792.73
792.74



Dx,g cm-3
1.600
1.600



Z
8
8



Mu (mm-1)
4.327
4.327



F000
3152.0
3152.0


F000'
3140.36




h,k,lmax
24,13,43
24,13,43


Nref
15103        
14999        


Tmin,Tmax
0.667,0.878
0.544,0.881


Tmin'
0.495




Correction method= MULTI-SCAN




Data completeness= 0.993
Theta(max)= 27.480



R(reflections)= 0.0887(  9064)
wR2(reflections)= 0.1577( 14999)


S = 1.059
Npar= 807


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
PLAT222_ALERT_3_A Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       6.18 Ratio
Alert level B
PLAT220_ALERT_2_B Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       4.24 Ratio
PLAT220_ALERT_2_B Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       4.89 Ratio
PLAT222_ALERT_3_B Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       4.68 Ratio
Alert level C
RINTA01_ALERT_3_C  The value of Rint is greater than 0.12
            Rint given   0.123
PLAT020_ALERT_3_C The value of Rint is greater than 0.12 .........       0.12      
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        C31     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        C64     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        C71     
PLAT342_ALERT_3_C Low Bond Precision on  C-C Bonds (x 1000) Ang ..         14      
Alert level G
PLAT083_ALERT_2_G SHELXL Second Parameter in WGHT Unusually Large.      53.49      
PLAT301_ALERT_3_G Note: Main Residue  Disorder ...................       7.00 Perc.
PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints .......        401      
   1 ALERT level A = In general: serious problem
   3 ALERT level B = Potentially serious problem
   6 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
   6 ALERT type 2 Indicator that the structure model may be wrong or deficient
   7 ALERT type 3 Indicator that the structure quality may be low
   0 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 03src0571 - ellipsoid plot





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