checkCIF/PLATON report (basic structural check)

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





Datablock: 92car011


Bond precision:
   C-C = 0.0160 A
Wavelength=0.71069



Cell:
a=8.397(3)
b=27.420(8)
c=10.898(4)



alpha=90
beta=96.92(1)
gamma=90


Temperature: 
293 K






Calculated
Reported


Volume
2490.9(15)

2490.9(15)


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


Hall group
-P 2ybc    
-P 2ybc    

Moiety formula
C22 H18 N4 Pt, 2(Cl O4)

?


Sum formula
C22 H18 Cl2 N4 O8 Pt

C22 H18 Cl2 N4 O8 Pt



Mr
732.38
732.39



Dx,g cm-3
1.953
1.953



Z
4
4



Mu (mm-1)
5.903
5.699



F000
1416.0
1416.0


F000'
1411.19




h,k,lmax
10,35,14
10,35,13


Nref
5710        
2819        


Tmin,Tmax
0.584,0.710
0.163,0.726


Tmin'
0.057




Correction method= EMPIRICAL




Data completeness= 0.494
Theta(max)= 27.490



R(reflections)= 0.0331(  2819)
wR2(reflections)= 0.1051(  2819)


S = 1.129
Npar= 353


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
REFLT03_ALERT_3_A  Reflection count < 85% complete (theta max?)
           From the CIF: _diffrn_reflns_theta_max           27.49
           From the CIF: _diffrn_reflns_theta_full          27.49
           From the CIF: _reflns_number_total               2819
           TEST2: Reflns within _diffrn_reflns_theta_max
           Count of symmetry unique reflns         5710
           Completeness (_total/calc)             49.37%
PLAT022_ALERT_3_A Ratio Unique / Expected Reflections too Low ....       0.49      
PLAT029_ALERT_3_A _diffrn_measured_fraction_theta_full Low .......       0.49      
PLAT940_ALERT_3_A F**2 Refinement with I .GT. n * Sigma(I) only ..          ?
Alert level B
PLAT088_ALERT_3_B Poor Data / Parameter Ratio ....................       7.99      
Alert level C
ABSMU01_ALERT_1_C  The ratio of given/expected absorption coefficient lies
               outside the range 0.99 <> 1.01
            Calculated value of mu =     5.903
            Value of mu given      =     5.699
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for        C12     
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for        C13     
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for        C21     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for         N3     
PLAT342_ALERT_3_C Low Bond Precision on  C-C Bonds (x 1000) Ang ..         16      
PLAT051_ALERT_1_C Mu(calc) and Mu(CIF) Ratio Differs from 1.0 by .       3.58 Perc.
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 C7     --  C8      ..       0.20 Ang. 
PLAT244_ALERT_4_C Low   'Solvent' Ueq as Compared to Neighbors of         Cl2     
Alert level G
PLAT199_ALERT_1_G Check the Reported _cell_measurement_temperature        293 K    
PLAT200_ALERT_1_G Check the Reported   _diffrn_ambient_temperature        293 K    
PLAT302_ALERT_4_G Note: Anion/Solvent Disorder ...................      17.00 Perc.
PLAT779_ALERT_4_G Suspect or Irrelevant (Bond) Angle in CIF ......      40.00 Deg. 
              O8B  -CL2  -O7A     1.555   1.555   1.555                        
   4 ALERT level A = In general: serious problem
   1 ALERT level B = Potentially serious problem
  12 ALERT level C = Check and explain
   4 ALERT level G = General alerts; check

   7 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
   6 ALERT type 3 Indicator that the structure quality may be low
   4 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 92car011 - ellipsoid plot





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