checkCIF/PLATON report (basic structural check)

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





Datablock: s92


Bond precision:
   C-C = 0.0111 A
Wavelength=0.71073



Cell:
a=9.7736(3)
b=10.4639(2)
c=17.7391(5)



alpha=86.343(2)
beta=77.813(1)
gamma=70.524(2)


Temperature: 
120 K






Calculated
Reported


Volume
1671.78(8)

1671.78(8)


Space group
P -1       
P-1        


Hall group
-P 1       
-P 1       

Moiety formula
C36 H30 I2 P2 Pt,  0.21(C2 H8 O2),  0.58(C H4 O)

C36 H30 I2 P2 Pt, 0.21(C2 H8 O2), 0.58(C H4 O)


Sum formula
C37 H34 I2 O P2 Pt

C37 H34 I2 O P2 Pt



Mr
1005.43
1005.47



Dx,g cm-3
1.997
1.997



Z
2
2



Mu (mm-1)
6.168
6.168



F000
956.0
956.0


F000'
951.50




h,k,lmax
12,13,23
12,13,23


Nref
7665        
7641        


Tmin,Tmax
0.274,0.540
0.319,0.577


Tmin'
0.219




Correction method= MULTI-SCAN




Data completeness= 0.997
Theta(max)= 27.480



R(reflections)= 0.0397(  6779)
wR2(reflections)= 0.0996(  7641)


S = 1.076
Npar= 433


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
PLAT432_ALERT_2_A Short Inter X...Y Contact  O51    ..  C51     ..       2.37 Ang. 
PLAT432_ALERT_2_A Short Inter X...Y Contact  C51    ..  C51     ..       2.33 Ang. 
Alert level B
PLAT232_ALERT_2_B Hirshfeld Test Diff (M-X)  Pt1    --  I1      ..      19.42 su   
PLAT232_ALERT_2_B Hirshfeld Test Diff (M-X)  Pt1    --  I2      ..      33.81 su   
PLAT413_ALERT_2_B Short Inter XH3 .. XHn     H11    ..  H52B    ..       2.07 Ang. 
PLAT413_ALERT_2_B Short Inter XH3 .. XHn     H11    ..  H52C    ..       2.00 Ang. 
PLAT432_ALERT_2_B Short Inter X...Y Contact  O52    ..  C52     ..       2.89 Ang. 
Alert level C
PLAT214_ALERT_2_C Atom C51     (Anion/Solvent) ADP max/min Ratio         4.20 prola
PLAT214_ALERT_2_C Atom O52     (Anion/Solvent) ADP max/min Ratio         4.70 prola
PLAT313_ALERT_2_C Oxygen with three covalent bonds (rare) ........        O53     
PLAT342_ALERT_3_C Low Bond Precision on  C-C Bonds (x 1000) Ang ..         11      
PLAT411_ALERT_2_C Short Inter H...H Contact  H10    ..  H29     ..       2.14 Ang. 
PLAT042_ALERT_1_C Calc. and Reported MoietyFormula Strings  Differ          ?
Alert level G
PLAT083_ALERT_2_G SHELXL Second Parameter in WGHT Unusually Large.      14.03      
PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints .......         88      
PLAT302_ALERT_4_G Note: Anion/Solvent Disorder ...................      35.00 Perc.
   2 ALERT level A = In general: serious problem
   5 ALERT level B = Potentially serious problem
   6 ALERT level C = Check and explain
   3 ALERT level G = General alerts; check

   1 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
  12 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
   1 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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