checkCIF/PLATON report (basic structural check)

No syntax errors found.                               CIF dictionary
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Datablock: s92


Bond precision:
   C-C = 0.0062 A
Wavelength=0.71073



Cell:
a=6.2568(3)
b=11.4708(5)
c=12.9370(9)



alpha=100.823(2)
beta=94.201(2)
gamma=105.230(2)


Temperature: 
120 K






Calculated
Reported


Volume
872.56(8)

872.56(8)


Space group
P -1       
P-1        


Hall group
-P 1       
-P 1       

Moiety formula
C30 H26 Cl2 N2 Pd S4, 2(C2 H3 N)

C30 H26 Cl2 N2 Pd S4, 2(C2 H3 N)


Sum formula
C34 H32 Cl2 N4 Pd S4

C34 H32 Cl2 N4 Pd S4



Mr
802.22
802.18



Dx,g cm-3
1.527
1.527



Z
1
1



Mu (mm-1)
0.955
0.955



F000
408.0
408.0


F000'
407.89




h,k,lmax
7,13,15
7,13,15


Nref
3101        
3047        


Tmin,Tmax
0.966,0.981
0.832,0.981


Tmin'
0.826




Correction method= MULTI-SCAN




Data completeness= 0.983
Theta(max)= 25.030



R(reflections)= 0.0463(  2491)
wR2(reflections)= 0.1083(  3047)


S = 1.025
Npar= 226


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 C
PLAT214_ALERT_2_C Atom C1A     (Anion/Solvent) ADP max/min Ratio         4.30 prola
PLAT214_ALERT_2_C Atom C1B     (Anion/Solvent) ADP max/min Ratio         4.30 prola
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd.  #          1      
              C30 H26 Cl2 N2 Pd S4                                             
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd.  #          2      
              C2 H3 N                                                          
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd.  #          3      
              C2 H3 N                                                          
Alert level G
PLAT301_ALERT_3_G Note: Main Residue  Disorder ...................      34.00 Perc.
PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints .......         20      
PLAT154_ALERT_1_G The su's on the Cell Angles are Equal  (x 10000)        200 Deg. 
PLAT302_ALERT_4_G Note: Anion/Solvent Disorder ...................      50.00 Perc.
PLAT720_ALERT_4_G Number of Unusual/Non-Standard Labels ..........          6      
PLAT811_ALERT_5_G No ADDSYM Analysis: Too Many Excluded Atoms ....          !
   0 ALERT level A = In general: serious problem
   0 ALERT level B = Potentially serious problem
   5 ALERT level C = Check and explain
   6 ALERT level G = General alerts; check

   1 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   2 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
   1 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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