checkCIF/PLATON report (basic structural check) 



No syntax errors found.                               CIF dictionary
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Datablock: s92




Bond precision:
   C-C = 0.0068 A
Wavelength=0.71073






Cell:
a=12.7864(5)
b=17.1825(7)
c=22.7443(8)





alpha=99.355(2)
beta=99.419(3)
gamma=99.681(4)




Temperature: 
120 K









Calculated
Reported




Volume
4765.7(3)

4765.7(3)




Space group
P -1       
P-1        




Hall group
-P 1       
-P 1       


Moiety formula
C57 H54 F9 N30 O19 Pb4 S3, 3(C F3 O3 S), 6(H2 O)

?



Sum formula
C60 H66 F18 N30 O34 Pb4 S6

C60 H66 F18 N30 O34 Pb4 S6





Mr
3114.65
3114.55





Dx,g cm-3
2.171
2.170





Z
2
2





Mu (mm-1)
7.308
7.308





F000
2988.0
2988.0




F000'
2964.71






h,k,lmax
16,22,29
16,22,29




Nref
21857        
21745        




Tmin,Tmax
0.256,0.747
0.273,0.759




Tmin'
0.166







Correction method= MULTI-SCAN







Data completeness= 0.995
Theta(max)= 27.480






R(reflections)= 0.0321( 20080)
wR2(reflections)= 0.0802( 21745)





S = 1.080
Npar= 1454





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
PLAT731_ALERT_1_A Bond    Calc     0.84(5), Rep    0.842(5) ......       9.90 su-Ra
              O2W  -H2WB    1.555   1.555                                      
PLAT731_ALERT_1_A Bond    Calc     0.84(5), Rep    0.842(5) ......       9.90 su-Ra
              O6W  -H6WB    1.555   1.555                                      
PLAT731_ALERT_1_A Bond    Calc     0.84(7), Rep    0.843(5) ......       9.90 su-Ra
              O8W  -H8WA    1.555   1.555                                      
PLAT731_ALERT_1_A Bond    Calc     0.85(6), Rep    0.844(5) ......       9.90 su-Ra
              O8W  -H8WB    1.555   1.555                                      
PLAT731_ALERT_1_A Bond    Calc     0.85(6), Rep    0.842(5) ......       9.90 su-Ra
              O9W  -H9WB    1.555   1.555                                      
PLAT731_ALERT_1_A Bond    Calc     0.84(6), Rep    0.843(5) ......       9.90 su-Ra
              O10W -H10W    1.555   1.555                                      
PLAT731_ALERT_1_A Bond    Calc     0.85(7), Rep    0.843(5) ......       9.90 su-Ra
              O10W -H11W    1.555   1.555                                      
PLAT780_ALERT_1_A Coordinates do not Form a Properly Connected Set          ?

Alert level B
PLAT232_ALERT_2_B Hirshfeld Test Diff (M-X)  Pb2    --  O63     ..      10.42 su   
PLAT242_ALERT_2_B Check Low       Ueq as Compared to Neighbors for        C73     
PLAT415_ALERT_2_B Short Inter D-H..H-X       H9WA   ..  H36     ..       2.05 Ang. 
PLAT417_ALERT_2_B Short Inter D-H..H-D       H7B    ..  H7WB    ..       1.88 Ang. 
PLAT417_ALERT_2_B Short Inter D-H..H-D       H6WA   ..  H7WA    ..       1.93 Ang. 
PLAT420_ALERT_2_B D-H Without Acceptor       O9W    -   H9WA   ...          ?      
PLAT731_ALERT_1_B Bond    Calc     0.84(3), Rep    0.840(5) ......       6.00 su-Ra
              O1W  -H1WA    1.555   1.555                                      
PLAT731_ALERT_1_B Bond    Calc     0.84(4), Rep    0.839(5) ......       8.00 su-Ra
              O1W  -H1WB    1.555   1.555                                      
PLAT731_ALERT_1_B Bond    Calc     0.84(3), Rep    0.840(5) ......       6.00 su-Ra
              O2W  -H2WA    1.555   1.555                                      
PLAT731_ALERT_1_B Bond    Calc     0.84(3), Rep    0.840(5) ......       6.00 su-Ra
              O3W  -H3WA    1.555   1.555                                      
PLAT731_ALERT_1_B Bond    Calc     0.85(3), Rep    0.841(5) ......       6.00 su-Ra
              O3W  -H3WB    1.555   1.555                                      
PLAT731_ALERT_1_B Bond    Calc     0.84(3), Rep    0.840(5) ......       6.00 su-Ra
              O4W  -H4WA    1.555   1.555                                      
PLAT731_ALERT_1_B Bond    Calc     0.84(3), Rep    0.840(5) ......       6.00 su-Ra
              O4W  -H4WB    1.555   1.555                                      
PLAT731_ALERT_1_B Bond    Calc     0.84(3), Rep    0.842(5) ......       6.00 su-Ra
              O5W  -H5WA    1.555   1.555                                      
PLAT731_ALERT_1_B Bond    Calc     0.84(4), Rep    0.841(5) ......       8.00 su-Ra
              O5W  -H5WB    1.555   1.555                                      
PLAT731_ALERT_1_B Bond    Calc     0.84(4), Rep    0.841(5) ......       8.00 su-Ra
              O6W  -H6WA    1.555   1.555                                      
PLAT731_ALERT_1_B Bond    Calc     0.84(4), Rep    0.841(5) ......       8.00 su-Ra
              O7W  -H7WA    1.555   1.555                                      
PLAT731_ALERT_1_B Bond    Calc     0.84(4), Rep    0.841(5) ......       8.00 su-Ra
              O9W  -H9WA    1.555   1.555                                      
PLAT732_ALERT_1_B Angle   Calc      107(4), Rep    107.1(9) ......       4.44 su-Ra
              H1WA -O1W  -H1WB    1.555   1.555   1.555                        
PLAT732_ALERT_1_B Angle   Calc      106(5), Rep    106.7(9) ......       5.56 su-Ra
              H2WA -O2W  -H2WB    1.555   1.555   1.555                        
PLAT732_ALERT_1_B Angle   Calc      107(4), Rep    106.7(9) ......       4.44 su-Ra
              H3WA -O3W  -H3WB    1.555   1.555   1.555                        
PLAT732_ALERT_1_B Angle   Calc      107(4), Rep    106.8(9) ......       4.44 su-Ra
              H4WA -O4W  -H4WB    1.555   1.555   1.555                        
PLAT732_ALERT_1_B Angle   Calc      106(5), Rep    106.7(9) ......       5.56 su-Ra
              H5WA -O5W  -H5WB    1.555   1.555   1.555                        
PLAT732_ALERT_1_B Angle   Calc      107(6), Rep    106.6(9) ......       6.67 su-Ra
              H6WA -O6W  -H6WB    1.555   1.555   1.555                        
PLAT732_ALERT_1_B Angle   Calc      107(6), Rep    106.7(9) ......       6.67 su-Ra
              H7WA -O7W  -H7WB    1.555   1.555   1.555                        
PLAT732_ALERT_1_B Angle   Calc      106(7), Rep    106.3(9) ......       7.78 su-Ra
              H8WA -O8W  -H8WB    1.555   1.555   1.555                        
PLAT732_ALERT_1_B Angle   Calc      107(6), Rep    106.8(9) ......       6.67 su-Ra
              H9WA -O9W  -H9WB    1.555   1.555   1.555                        
PLAT732_ALERT_1_B Angle   Calc      106(7), Rep    106.3(9) ......       7.78 su-Ra
              H10W -O10W -H11W    1.555   1.555   1.555                        

Alert level C
PLAT213_ALERT_2_C Atom F74             has ADP max/min Ratio .....       3.40 prola
PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X)  Pb1    --  O2W_a   ..       6.70 su   
PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X)  Pb4    --  O1W_c   ..       6.94 su   
PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X)  Pb4    --  O64_c   ..       5.27 su   
PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X)  Pb4    --  O75_c   ..       6.38 su   
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        S64     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        S73     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        C64     
PLAT432_ALERT_2_C Short Inter X...Y Contact  O10W   ..  C9      ..       2.95 Ang. 
PLAT244_ALERT_4_C Low   'Solvent' Ueq as Compared to Neighbors of        S76A     
PLAT244_ALERT_4_C Low   'Solvent' Ueq as Compared to Neighbors of        C76A     
PLAT244_ALERT_4_C Low   'Solvent' Ueq as Compared to Neighbors of        S76B     
PLAT244_ALERT_4_C Low   'Solvent' Ueq as Compared to Neighbors of        C76B     
PLAT731_ALERT_1_C Bond    Calc     0.84(2), Rep    0.842(5) ......       4.00 su-Ra
              O7W  -H7WB    1.555   1.555                                      

Alert level G
PLAT083_ALERT_2_G SHELXL Second Parameter in WGHT Unusually Large.      15.79      
PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints .......        429      
PLAT302_ALERT_4_G Note: Anion/Solvent Disorder ...................      21.00 Perc.
PLAT720_ALERT_4_G Number of Unusual/Non-Standard Labels ..........         18      

   8 ALERT level A = In general: serious problem
  28 ALERT level B = Potentially serious problem
  14 ALERT level C = Check and explain
   4 ALERT level G = General alerts; check

  31 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
  16 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
   6 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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