checkCIF/PLATON report (basic structural check)

No syntax errors found.                               CIF dictionary
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Datablock: s92


Bond precision:
   C-C = 0.0194 A
Wavelength=0.71073



Cell:
a=33.788(6)
b=33.788(6)
c=22.014(7)



alpha=90
beta=90
gamma=90


Temperature: 
120 K






Calculated
Reported


Volume
25132(10)

25132(10)


Space group
I 41/a c d 
I4(1)/acd  


Hall group
-I 4bd 2c  
-I 4bd 2c  

Moiety formula
C66 H58 N2 O6 P4 Pd, 2(Cl)

C66 H58 N2 O6 P4 Pd, 2(Cl)


Sum formula
C66 H58 Cl2 N2 O6 P4 Pd

C66 H58 Cl2 N2 O6 P4 Pd



Mr
1276.32
1276.32



Dx,g cm-3
1.349
1.349



Z
16
16



Mu (mm-1)
0.534
0.534



F000
10496.0
10496.0


F000'
10494.92




h,k,lmax
40,40,26
40,40,26


Nref
5561        
5531        


Tmin,Tmax
0.899,0.938
0.901,0.939


Tmin'
0.899




Correction method= MULTI-SCAN




Data completeness= 0.995
Theta(max)= 25.020



R(reflections)= 0.0801(  1784)
wR2(reflections)= 0.2391(  5531)


S = 0.920
Npar= 377


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
RINTA01_ALERT_3_A  The value of Rint is greater than 0.25
            Rint given   0.278
PLAT020_ALERT_3_A The value of Rint is greater than 0.12 .........       0.28      
PLAT431_ALERT_2_A Short Inter HL..A Contact  Cl2A   ..  Cl2B    ..       1.44 Ang. 
PLAT431_ALERT_2_A Short Inter HL..A Contact  Cl2A   ..  Cl2B    ..       1.44 Ang. 
PLAT431_ALERT_2_A Short Inter HL..A Contact  Cl2B   ..  Cl2B    ..       2.61 Ang. 
PLAT601_ALERT_2_A Structure Contains Solvent Accessible VOIDS of .     429.00 A**3 
PLAT731_ALERT_1_A Bond    Calc     0.83(5), Rep   0.8400(5) ......       9.90 su-Ra
              O1   -H1      1.555   1.555                                      
Alert level B
PLAT026_ALERT_3_B Ratio Observed / Unique Reflections too Low ....         32 Perc.
Alert level C
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for        C16     
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for        C22     
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for        C28     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        C31     
PLAT245_ALERT_2_C U(iso) H1      Smaller than U(eq) O1      by ...       0.01 AngSq
PLAT342_ALERT_3_C Low Bond Precision on  C-C Bonds (x 1000) Ang ..         19      
PLAT411_ALERT_2_C Short Inter H...H Contact  H16    ..  H16     ..       2.06 Ang. 
PLAT234_ALERT_4_C Large Hirshfeld Difference O2     --  C31     ..       0.19 Ang. 
PLAT234_ALERT_4_C Large Hirshfeld Difference C8     --  C9      ..       0.23 Ang. 
PLAT234_ALERT_4_C Large Hirshfeld Difference C9     --  C10     ..       0.19 Ang. 
PLAT234_ALERT_4_C Large Hirshfeld Difference C11    --  C12     ..       0.18 Ang. 
PLAT234_ALERT_4_C Large Hirshfeld Difference C25    --  C26     ..       0.18 Ang. 
PLAT234_ALERT_4_C Large Hirshfeld Difference C28    --  C29     ..       0.20 Ang. 
PLAT736_ALERT_1_C H...A   Calc     2.25(5), Rep   2.240(13) ......       3.85 su-Ra
              H1   -CL1     1.555   1.555                                      
PLAT745_ALERT_1_C D-H     Calc     0.83(5), Rep     0.84000 ......    Missing su   
              O1   -H1      1.555   1.555                                      
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd.  #          2      
              Cl                                                               
Alert level G
PLAT072_ALERT_2_G SHELXL First Parameter in WGHT Unusually Large..       0.10      
PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints .......          1      
PLAT302_ALERT_4_G Note: Anion/Solvent Disorder ...................      27.00 Perc.
   7 ALERT level A = In general: serious problem
   1 ALERT level B = Potentially serious problem
  16 ALERT level C = Check and explain
   3 ALERT level G = General alerts; check

   3 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
  11 ALERT type 2 Indicator that the structure model may be wrong or deficient
   5 ALERT type 3 Indicator that the structure quality may be low
   8 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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