checkCIF/PLATON report (basic structural check)

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





Datablock: solve


Bond precision:
   C-C = 0.0400 A
Wavelength=0.71073



Cell:
a=10.543(2)
b=13.847(3)
c=13.499(2)



alpha=90
beta=102.69(1)
gamma=90


Temperature: 
293 K






Calculated
Reported


Volume
1922.6(6)

1922.6(6)


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


Hall group
-P 2yn     
-P 2yn     

Moiety formula
C11 H30 Cl2 Pt2 S2

?


Sum formula
C11 H30 Cl2 Pt2 S2

C11 H30 Cl2 Pt2 S2



Mr
687.55
687.55



Dx,g cm-3
2.375
2.375



Z
4
4



Mu (mm-1)
15.014
15.014



F000
1272.0
1272.0


F000'
1262.22




h,k,lmax
12,16,16
12,16,16


Nref
3374        
3370        


Tmin,Tmax




Tmin'





Correction method= Not given




Data completeness= 0.999
Theta(max)= 24.970



R(reflections)= 0.0929(  2423)
wR2(reflections)= 0.2409(  3370)


S = 1.010
Npar= 162


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
PLAT053_ALERT_1_A Minimum Crystal Dimension Missing (or Error) ...          ?
PLAT054_ALERT_1_A Medium  Crystal Dimension Missing (or Error) ...          ?
PLAT055_ALERT_1_A Maximum Crystal Dimension Missing (or Error) ...          ?
Alert level B
PLAT213_ALERT_2_B Atom C6              has ADP max/min Ratio .....       5.00 oblat
PLAT342_ALERT_3_B Low Bond Precision on  C-C Bonds (x 1000) Ang ..         40      
Alert level C
CRYSC01_ALERT_1_C The word below has not been recognised as a standard
            identifier.
            unk
CRYSC01_ALERT_1_C No recognised colour has been given for crystal colour.
DIFMX01_ALERT_2_C  The maximum difference density is > 0.1*ZMAX*0.75
            _refine_diff_density_max given =      6.805
            Test value =      5.850
DIFMX02_ALERT_1_C  The maximum difference density is > 0.1*ZMAX*0.75
            The relevant atom site should be identified.
PLAT097_ALERT_2_C Large Reported Max.  (Positive) Residual Density       6.80 eA-3 
PLAT213_ALERT_2_C Atom C4              has ADP max/min Ratio .....       3.80 oblat
PLAT213_ALERT_2_C Atom C8              has ADP max/min Ratio .....       3.30 prola
PLAT213_ALERT_2_C Atom C9              has ADP max/min Ratio .....       3.30 prola
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for       Pt01     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for       Pt02     
PLAT194_ALERT_1_C Missing _cell_measurement_reflns_used datum ....          ?
PLAT195_ALERT_1_C Missing _cell_measurement_theta_max   datum ....          ?
PLAT196_ALERT_1_C Missing _cell_measurement_theta_min   datum ....          ?
PLAT234_ALERT_4_C Large Hirshfeld Difference Pt01   --  C1      ..       0.20 Ang. 
PLAT234_ALERT_4_C Large Hirshfeld Difference Pt02   --  C9      ..       0.19 Ang. 
PLAT234_ALERT_4_C Large Hirshfeld Difference C4     --  C5      ..       0.25 Ang. 
Alert level G
PLAT072_ALERT_2_G SHELXL First Parameter in WGHT Unusually Large..       0.20      
PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints .......          6      
PLAT128_ALERT_4_G Non-standard setting of Space-group P21/c   ....      P21/n      
PLAT199_ALERT_1_G Check the Reported _cell_measurement_temperature        293 K    
PLAT200_ALERT_1_G Check the Reported   _diffrn_ambient_temperature        293 K    
PLAT720_ALERT_4_G Number of Unusual/Non-Standard Labels ..........         12      
   3 ALERT level A = In general: serious problem
   2 ALERT level B = Potentially serious problem
  16 ALERT level C = Check and explain
   6 ALERT level G = General alerts; check

  11 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   9 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 13/08/2009; check.def file version of 12/08/2009

Datablock solve - ellipsoid plot





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