checkCIF/PLATON report (basic structural check)

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





Datablock: s93


Bond precision:
   C-C = 0.0032 A
Wavelength=0.71073



Cell:
a=23.024(2)
b=12.4019(6)
c=15.574(1)



alpha=90
beta=109.102(7)
gamma=90


Temperature: 
120 K






Calculated
Reported


Volume
4202.2(5)
4202.1(5)


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


Hall group
-P 2ybc    
 ?         

Moiety formula
C38 H64 Cl Fe P2 Pd, 6(H2 O), Cl

?


Sum formula
C38 H76 Cl2 Fe O6 P2 Pd

C38 H76 Cl2 Fe O6 P2 Pd



Mr
924.08
924.08



Dx,g cm-3
1.461
1.461



Z
4
4



Mu (mm-1)
1.019
1.019



F000
1952.0
1952.0


F000'
1951.99




h,k,lmax
29,16,20
29,16,20


Nref
9615        
9597        


Tmin,Tmax
0.802,0.980
0.792,0.980


Tmin'
0.783




Correction method= MULTI-SCAN




Data completeness= 0.998
Theta(max)= 27.480



R(reflections)= 0.0320(  8501)
wR2(reflections)= 0.0799(  9597)


S = 1.033
Npar= 503


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
PLAT731_ALERT_1_B Bond    Calc     0.85(4), Rep    0.847(5) ......       8.00 su-Ra
              O56  -H56A    1.555   1.555                                      
PLAT731_ALERT_1_B Bond    Calc     0.85(4), Rep    0.849(5) ......       8.00 su-Ra
              O56  -H56B    1.555   1.555                                      
PLAT732_ALERT_1_B Angle   Calc      105(5), Rep    105.5(9) ......       5.56 su-Ra
              H56A -O56  -H56B    1.555   1.555   1.555                        
PLAT735_ALERT_1_B D-H     Calc     0.85(4), Rep    0.847(5) ......       8.00 su-Ra
              O56  -H56A    1.555   1.555                                      
PLAT735_ALERT_1_B D-H     Calc     0.85(4), Rep    0.849(5) ......       8.00 su-Ra
              O56  -H56B    1.555   1.555                                      
Alert level C
PLAT083_ALERT_2_C SHELXL Second Parameter in WGHT unusually Large.       6.00      
PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X)  Pd1    --  Cl1     ..       6.32 su   
PLAT410_ALERT_2_C Short Intra H...H Contact  H34A   ..  H38B    ..       1.99 Ang. 
PLAT417_ALERT_2_C Short Inter D-H..H-D       H54A   ..  H55B    ..       2.14 Ang. 
PLAT736_ALERT_1_C H...A   Calc     2.34(4), Rep   2.336(10) ......       4.00 su-Ra
              H56A -CL1     1.555   1.555                                      
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd.  #          2      
              H2 O                                                             
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd.  #          3      
              H2 O                                                             
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd.  #          4      
              H2 O                                                             
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd.  #          5      
              H2 O                                                             
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd.  #          8      
              Cl                                                               
Alert level G
PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints .......         18      
PLAT793_ALERT_4_G The Model has Chirality at C31     (Verify) ....          S      
PLAT793_ALERT_4_G The Model has Chirality at C32     (Verify) ....          S      
   0 ALERT level A = In general: serious problem
   5 ALERT level B = Potentially serious problem
  10 ALERT level C = Check and explain
   3 ALERT level G = General alerts; check

   6 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   4 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
   7 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 s93 - ellipsoid plot





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