checkCIF/PLATON report (basic structural check) 



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





Datablock: 2009src0059p21c




Bond precision:
   C-C = 0.0200 A
Wavelength=0.71073






Cell:
a=17.1242(11)
b=7.4638(5)
c=7.6228(5)





alpha=90
beta=91.048(4)
gamma=90




Temperature: 
120 K









Calculated
Reported




Volume
974.12(11)
974.12(11)




Space group
P 21/c     
P21/c      




Hall group
-P 2ybc    
 ?         


Moiety formula
C5 H5 La O8 S W

?



Sum formula
C5 H5 La O8 S W

C10 H10 LA2 O16 S2 W2





Mr
547.91
1095.82





Dx,g cm-3
3.736
3.736





Z
4
2





Mu (mm-1)
16.365
16.365





F000
984.0
984.0




F000'
980.80






h,k,lmax
22,9,9
22,9,9




Nref
2217        
2214        




Tmin,Tmax
0.460,0.849
0.291,0.854




Tmin'
0.193







Correction method= MULTI-SCAN







Data completeness= 0.999
Theta(max)= 27.470






R(reflections)= 0.0595(  1871)
wR2(reflections)= 0.1255(  2214)





S = 1.121
Npar= 153





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
PLAT083_ALERT_2_A SHELXL Second Parameter in WGHT unusually Large.      74.00      

Alert level B
PLAT222_ALERT_3_B Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       5.00 Ratio
PLAT731_ALERT_1_B Bond    Calc    0.86(11), Rep     0.85(2) ......       5.50 su-Ra
              O1W  -H1W     1.555   1.555                                      
PLAT735_ALERT_1_B D-H     Calc    0.86(11), Rep     0.85(2) ......       5.50 su-Ra
              O1W  -H1W     1.555   1.555                                      
PLAT735_ALERT_1_B D-H     Calc    0.86(11), Rep     0.85(2) ......       5.50 su-Ra
              O1W  -H1W     1.555   1.555                                      

Alert level C
PLAT213_ALERT_2_C Atom C3      has ADP max/min Ratio .............       3.80 oblat
PLAT245_ALERT_2_C U(iso) H1W     Smaller than U(eq) O1W     by ...       0.01 AngSq
PLAT342_ALERT_3_C Low Bond Precision on C-C Bonds (x 1000) Ang ...         20      
PLAT041_ALERT_1_C Calc. and Rep. SumFormula Strings    Differ ....          ?
PLAT045_ALERT_1_C Calculated and Reported Z Differ by ............       2.00 Ratio
PLAT234_ALERT_4_C Large Hirshfeld Difference W1     --  O1      ..       0.12  Ang.
PLAT234_ALERT_4_C Large Hirshfeld Difference W1     --  O3      ..       0.12  Ang.
PLAT234_ALERT_4_C Large Hirshfeld Difference La1    --  O1_c    ..       0.11  Ang.
PLAT234_ALERT_4_C Large Hirshfeld Difference La1    --  O4_f    ..       0.14  Ang.
PLAT234_ALERT_4_C Large Hirshfeld Difference La1    --  O3_g    ..       0.12  Ang.
PLAT480_ALERT_4_C Long H...A H-Bond Reported H2W    ..  S1      ..       3.01 Ang. 
PLAT480_ALERT_4_C Long H...A H-Bond Reported H1W    ..  S1      ..       2.89 Ang. 
PLAT731_ALERT_1_C Bond    Calc     0.85(7), Rep     0.85(2) ......       3.50 su-Ra
              O1W  -H2W     1.555   1.555                                      
PLAT732_ALERT_1_C Angle   Calc     106(14), Rep      108(5) ......       2.80 su-Ra
              H2W  -O1W  -H1W     1.555   1.555   1.555                        
PLAT735_ALERT_1_C D-H     Calc     0.85(7), Rep     0.85(2) ......       3.50 su-Ra
              O1W  -H2W     1.555   1.555                                      
PLAT735_ALERT_1_C D-H     Calc     0.85(7), Rep     0.85(2) ......       3.50 su-Ra
              O1W  -H2W     1.555   1.555                                      
PLAT736_ALERT_1_C H...A   Calc     1.95(9), Rep     1.95(3) ......       3.00 su-Ra
              H2W  -O21     1.555   4.565                                      
PLAT736_ALERT_1_C H...A   Calc    1.91(11), Rep     1.92(4) ......       2.75 su-Ra
              H1W  -O21     1.555   1.545                                      
PLAT764_ALERT_4_C Overcomplete CIF Bond List Detected (Rep/Expd) .       1.32 Ratio

Alert level G
PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints .......         33      

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

  11 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   3 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
   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 12/11/2008; check.def file version of 12/11/2008


Datablock 2009src0059p21c - ellipsoid plot







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