checkCIF/PLATON report (basic structural check) 



No syntax errors found.                               CIF dictionary
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Datablock: s92




Bond precision:
   C-C = 0.0173 A
Wavelength=0.71069






Cell:
a=9.717(3)
b=21.562(8)
c=19.784(10)





alpha=90
beta=91.242(1)
gamma=90




Temperature: 
120 K









Calculated
Reported




Volume
4144(3)

4144(3)




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




Hall group
-P 2yn     
-P 2yn     


Moiety formula
2(C45 H45 Ir N2 O P), 2(F6 P), C H4 O, 2(Cl)

2(C45 H45 Ir N2 O P), 2(F6 P), C H4 O, 2(Cl)



Sum formula
C91 H94 Cl2 F12 Ir2 N4 O3 P4

C45.50 H47 CL F6 IR N2 O1.50 P2





Mr
2098.92
1049.44





Dx,g cm-3
1.682
1.682





Z
2
4





Mu (mm-1)
3.431
3.431





F000
2096.0
2096.0




F000'
2092.62






h,k,lmax
11,25,23
11,25,23




Nref
7323        
7180        




Tmin,Tmax
0.848,0.902
0.627,0.904




Tmin'
0.598







Correction method= MULTI-SCAN







Data completeness= 0.980
Theta(max)= 25.020






R(reflections)= 0.0659(  3552)
wR2(reflections)= 0.1256(  7180)





S = 0.914
Npar= 483





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
PLAT213_ALERT_2_A Atom C8              has ADP max/min Ratio .....       7.70 oblat
PLAT213_ALERT_2_A Atom C37             has ADP max/min Ratio .....      10.50 oblat
PLAT412_ALERT_2_A Short Intra XH3 .. XHn     H38A   ..  H39A    ..       1.66 Ang. 

Alert level B
RINTA01_ALERT_3_B  The value of Rint is greater than 0.18
            Rint given   0.247
PLAT213_ALERT_2_B Atom C23             has ADP max/min Ratio .....       4.10 prola
PLAT410_ALERT_2_B Short Intra H...H Contact  H30    ..  H41     ..       1.84 Ang. 

Alert level C
PLAT026_ALERT_3_C Ratio Observed / Unique Reflections too Low ....         49 Perc.
PLAT213_ALERT_2_C Atom C10             has ADP max/min Ratio .....       3.80 prola
PLAT213_ALERT_2_C Atom C33             has ADP max/min Ratio .....       3.10 prola
PLAT213_ALERT_2_C Atom C38             has ADP max/min Ratio .....       3.90 oblat
PLAT214_ALERT_2_C Atom F5      (Anion/Solvent) ADP max/min Ratio         5.00 prola
PLAT214_ALERT_2_C Atom F6      (Anion/Solvent) ADP max/min Ratio         4.60 prola
PLAT222_ALERT_3_C Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       3.30 Ratio
PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor ....       2.25      
PLAT342_ALERT_3_C Low Bond Precision on  C-C Bonds (x 1000) Ang ..         17      
PLAT413_ALERT_2_C Short Inter XH3 .. XHn     H18    ..  H38C    ..       2.14 Ang. 
PLAT432_ALERT_2_C Short Inter X...Y Contact  F2     ..  C31     ..       2.88 Ang. 
PLAT041_ALERT_1_C Calc. and Reported SumFormula    Strings  Differ          ?
PLAT045_ALERT_1_C Calculated and Reported Z Differ by ............       0.50 Ratio
PLAT234_ALERT_4_C Large Hirshfeld Difference N2     --  C31     ..       0.16 Ang. 
PLAT234_ALERT_4_C Large Hirshfeld Difference C2     --  C3      ..       0.15 Ang. 
PLAT234_ALERT_4_C Large Hirshfeld Difference C15    --  C16     ..       0.19 Ang. 
PLAT234_ALERT_4_C Large Hirshfeld Difference C23    --  C24     ..       0.16 Ang. 
PLAT234_ALERT_4_C Large Hirshfeld Difference C25    --  C26     ..       0.15 Ang. 
PLAT234_ALERT_4_C Large Hirshfeld Difference C33    --  C34     ..       0.17 Ang. 
PLAT234_ALERT_4_C Large Hirshfeld Difference P2     --  F3      ..       0.18 Ang. 
PLAT244_ALERT_4_C Low   'Solvent' Ueq as Compared to Neighbors of          P2     
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd.  #          3      
              C H4 O                                                           

Alert level G
FORMU01_ALERT_1_G  There is a discrepancy between the atom counts in the
            _chemical_formula_sum and _chemical_formula_moiety. This is
            usually due to the moiety formula being in the wrong format.
            Atom count from _chemical_formula_sum:   C45.5 H47 Cl1 F6 Ir1 N2 O1.
            Atom count from _chemical_formula_moiety:C91 H94 Cl2 F12 Ir2 N4 O3 P
PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints .......         12      
PLAT128_ALERT_4_G Non-standard setting of Space-group P21/c   ....      P21/n      
PLAT302_ALERT_4_G Note: Anion/Solvent Disorder ...................      10.00 Perc.
PLAT380_ALERT_4_G Check Incorrectly? Oriented X(sp2)-Methyl Moiety         C7     
PLAT380_ALERT_4_G Check Incorrectly? Oriented X(sp2)-Methyl Moiety         C8     
PLAT380_ALERT_4_G Check Incorrectly? Oriented X(sp2)-Methyl Moiety        C39     
PLAT793_ALERT_4_G The Model has Chirality at N1      (Verify) ....          R      
PLAT793_ALERT_4_G The Model has Chirality at C29     (Verify) ....          R      
PLAT793_ALERT_4_G The Model has Chirality at C30     (Verify) ....          R      

   3 ALERT level A = In general: serious problem
   3 ALERT level B = Potentially serious problem
  22 ALERT level C = Check and explain
  10 ALERT level G = General alerts; check

   3 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
  13 ALERT type 2 Indicator that the structure model may be wrong or deficient
   5 ALERT type 3 Indicator that the structure quality may be low
  17 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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