checkCIF/PLATON report (basic structural check)

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





Datablock: 2009src0268


Bond precision:
   C-C = 0.0083 A
Wavelength=0.71073



Cell:
a=9.48390(1)
b=11.0427(2)
c=26.0770(4)



alpha=90
beta=95.022(1)
gamma=90


Temperature: 
120 K






Calculated
Reported


Volume
2720.51(6)
2720.50(7)


Space group
P 21/c     
P21/c      


Hall group
-P 2ybc    
 ?         

Moiety formula
C29 H24 N O2 P Pd S, 0.5(C6 H14)

?


Sum formula
C32 H31 N O2 P Pd S

C32 H31 N O2 P Pd S



Mr
631.02
631.01



Dx,g cm-3
1.541
1.541



Z
4
4



Mu (mm-1)
0.849
0.849



F000
1292.0
1292.0


F000'
1289.32




h,k,lmax
12,14,33
12,14,33


Nref
6240        
5891        


Tmin,Tmax
0.832,0.975
0.829,0.975


Tmin'
0.823




Correction method= MULTI-SCAN




Data completeness= 0.944
Theta(max)= 27.470



R(reflections)= 0.0585(  5109)
wR2(reflections)= 0.1427(  5891)


S = 1.041
Npar= 321


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 B
PLAT411_ALERT_2_B Short Inter H...H Contact  H20    ..  H42A    ..       1.96 Ang. 
Alert level C
PLAT022_ALERT_3_C Ratio Unique / Expected Reflections too Low ....       0.94      
PLAT360_ALERT_2_C Short  C(sp3)-C(sp3) Bond  C42    -   C43    ...       1.43 Ang. 
PLAT363_ALERT_2_C Long   C(sp3)-C(sp2) Bond  C13    -   C14    ...       1.64 Ang. 
PLAT413_ALERT_2_C Short Inter XH3 .. XHn     H41C   ..  H41C    ..       2.10 Ang. 
PLAT141_ALERT_4_C su on a - Axis Small or Missing (x 100000) .....          1 Ang. 
PLAT152_ALERT_1_C Supplied and Calc Volume s.u. Inconsistent .....          ?
PLAT221_ALERT_4_C Large Solvent/Anion  C     Ueq(max)/Ueq(min) ...       3.14 Ratio
PLAT223_ALERT_4_C Large Solvent/Anion  H     Ueq(max)/Ueq(min) ...       3.92 Ratio
PLAT244_ALERT_4_C Low   'Solvent' Ueq as Compared to Neighbors for        C42     
PLAT731_ALERT_1_C Bond    Calc   1.561(17), Rep    1.561(5) ......       3.40 su-Ra
              C41  -C42     1.555   1.555                                      
Alert level G
PLAT083_ALERT_2_G SHELXL Second Parameter in WGHT unusually Large.      24.33      
PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints .......         14      
PLAT180_ALERT_4_G Check Cell Rounding: # of Values Ending with 0 =          3      
   0 ALERT level A = In general: serious problem
   1 ALERT level B = Potentially serious problem
  10 ALERT level C = Check and explain
   3 ALERT level G = General alerts; check

   2 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   5 ALERT type 2 Indicator that the structure model may be wrong or deficient
   2 ALERT type 3 Indicator that the structure quality may be low
   5 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 25/02/2009; check.def file version of 25/02/2009

Datablock 2009src0268 - ellipsoid plot





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