checkCIF/PLATON report (basic structural check)

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





Datablock: 04src0896r


Bond precision:
   C-C = 0.0136 A
Wavelength=0.71073



Cell:
a=12.677(4)
b=26.381(11)
c=16.334(5)



alpha=90
beta=95.89(3)
gamma=90


Temperature: 
120 K






Calculated
Reported


Volume
5434(3)

5434(3)


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


Hall group
-P 2ybc    
-P 2ybc    

Moiety formula
C52 H47 O3 P4 Pd, F6 Sb,  1.0(C H Cl3)

C52 H47 O3 P4 Pd, F6 Sb, C H CL3


Sum formula
C53 H48 Cl3 F6 O3 P4 Pd Sb

C53 H48 Cl3 F6 O3 P4 Pd Sb



Mr
1305.42
1305.29



Dx,g cm-3
1.596
1.596



Z
4
4



Mu (mm-1)
1.156
1.156



F000
2608.0
2608.0


F000'
2606.37




h,k,lmax
16,34,21
16,34,21


Nref
12461        
12362        


Tmin,Tmax
0.895,0.933
0.828,0.934


Tmin'
0.822




Correction method= MULTI-SCAN




Data completeness= 0.992
Theta(max)= 27.480



R(reflections)= 0.0951(  7741)
wR2(reflections)= 0.2409( 12362)


S = 1.042
Npar= 753


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
PLAT431_ALERT_2_A Short Inter HL..A Contact  Cl66   ..  Cl67    ..       2.92 Ang. 
Alert level B
PLAT214_ALERT_2_B Atom Cl66    (Anion/Solvent) ADP max/min Ratio         5.20 prola
PLAT241_ALERT_2_B Check High      Ueq as Compared to Neighbors for        C47     
PLAT431_ALERT_2_B Short Inter HL..A Contact  Cl72   ..  Cl73    ..       3.02 Ang. 
PLAT432_ALERT_2_B Short Inter X...Y Contact  Cl67   ..  C66     ..       3.12 Ang. 
Alert level C
PLAT213_ALERT_2_C Atom C10             has ADP max/min Ratio .....       3.50 prola
PLAT213_ALERT_2_C Atom C47             has ADP max/min Ratio .....       3.70 prola
PLAT220_ALERT_2_C Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       3.76 Ratio
PLAT222_ALERT_3_C Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       3.45 Ratio
PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor ....       2.02      
PLAT331_ALERT_2_C Small Average Phenyl   C-C Dist. C43    -C48           1.37 Ang. 
PLAT342_ALERT_3_C Low Bond Precision on  C-C Bonds (x 1000) Ang ..         14      
PLAT431_ALERT_2_C Short Inter HL..A Contact  F6     ..  Cl78    ..       3.05 Ang. 
PLAT042_ALERT_1_C Calc. and Reported MoietyFormula Strings  Differ          ?
PLAT234_ALERT_4_C Large Hirshfeld Difference C10    --  C11     ..       0.15 Ang. 
PLAT234_ALERT_4_C Large Hirshfeld Difference C15    --  C16     ..       0.16 Ang. 
PLAT244_ALERT_4_C Low   'Solvent' Ueq as Compared to Neighbors of         Sb1     
Alert level G
PLAT083_ALERT_2_G SHELXL Second Parameter in WGHT Unusually Large.      41.15      
PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints .......        225      
PLAT302_ALERT_4_G Note: Anion/Solvent Disorder ...................      17.00 Perc.
   1 ALERT level A = In general: serious problem
   4 ALERT level B = Potentially serious problem
  12 ALERT level C = Check and explain
   3 ALERT level G = General alerts; check

   1 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
  12 ALERT type 2 Indicator that the structure model may be wrong or deficient
   3 ALERT type 3 Indicator that the structure quality may be low
   4 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 04src0896r - ellipsoid plot





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