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 = 0.0048 A
Wavelength=0.71073



Cell:
a=10.138(2)
b=11.861(2)
c=17.072(3)



alpha=105.284(1)
beta=93.568(1)
gamma=110.9903(8)


Temperature: 
120 K






Calculated
Reported


Volume
1820.7(6)

1820.6(6)


Space group
P -1       
P-1        


Hall group
-P 1       
-P 1       

Moiety formula
2(C36 H24 Cr N15), 11(H2 O)

?


Sum formula
C72 H70 Cr2 N30 O11

C36 H35 CR N15 O5.50



Mr
1635.58
817.79



Dx,g cm-3
1.492
1.492



Z
1
2



Mu (mm-1)
0.383
0.383



F000
848.0
848.0


F000'
848.94




h,k,lmax
13,15,22
13,15,22


Nref
8361        
8330        


Tmin,Tmax
0.964,0.985
0.900,0.985


Tmin'
0.898




Correction method= MULTI-SCAN




Data completeness= 0.996
Theta(max)= 27.480



R(reflections)= 0.0595(  6194)
wR2(reflections)= 0.1443(  8330)


S = 1.078
Npar= 559


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
PLAT415_ALERT_2_A Short Inter D-H..H-X       H6WB   ..  H49     ..       1.40 Ang. 
PLAT417_ALERT_2_A Short Inter D-H..H-D       H3WA   ..  H4WA    ..       1.32 Ang. 
PLAT731_ALERT_1_A Bond    Calc     0.84(5), Rep    0.844(5) ......       9.90 su-Ra
              O5W  -H5WA    1.555   1.555                                      
Alert level B
PLAT230_ALERT_2_B Hirshfeld Test Diff for    N45    --  C48     ..       8.03 su   
PLAT415_ALERT_2_B Short Inter D-H..H-X       H6WA   ..  H49     ..       1.97 Ang. 
PLAT417_ALERT_2_B Short Inter D-H..H-D       H1WB   ..  H5WB    ..       2.07 Ang. 
PLAT432_ALERT_2_B Short Inter X...Y Contact  O6W    ..  C49     ..       2.78 Ang. 
PLAT731_ALERT_1_B Bond    Calc     0.84(3), Rep    0.842(5) ......       6.00 su-Ra
              O1W  -H1WA    1.555   1.555                                      
PLAT731_ALERT_1_B Bond    Calc     0.84(4), Rep    0.840(5) ......       8.00 su-Ra
              O2W  -H2WA    1.555   1.555                                      
PLAT731_ALERT_1_B Bond    Calc     0.84(3), Rep    0.841(5) ......       6.00 su-Ra
              O2W  -H2WB    1.555   1.555                                      
PLAT731_ALERT_1_B Bond    Calc     0.84(3), Rep    0.844(5) ......       6.00 su-Ra
              O3W  -H3WA    1.555   1.555                                      
PLAT731_ALERT_1_B Bond    Calc     0.85(3), Rep    0.845(5) ......       6.00 su-Ra
              O3W  -H3WB    1.555   1.555                                      
PLAT731_ALERT_1_B Bond    Calc     0.85(3), Rep    0.846(5) ......       6.00 su-Ra
              O4W  -H4WA    1.555   1.555                                      
PLAT731_ALERT_1_B Bond    Calc     0.84(3), Rep    0.843(5) ......       6.00 su-Ra
              O4W  -H4WB    1.555   1.555                                      
PLAT731_ALERT_1_B Bond    Calc     0.84(4), Rep    0.844(5) ......       8.00 su-Ra
              O5W  -H5WB    1.555   1.555                                      
PLAT732_ALERT_1_B Angle   Calc      107(4), Rep    106.8(9) ......       4.44 su-Ra
              H2WA -O2W  -H2WB    1.555   1.555   1.555                        
PLAT732_ALERT_1_B Angle   Calc      106(4), Rep    105.8(9) ......       4.44 su-Ra
              H4WA -O4W  -H4WB    1.555   1.555   1.555                        
PLAT732_ALERT_1_B Angle   Calc      106(5), Rep    106.0(9) ......       5.56 su-Ra
              H5WA -O5W  -H5WB    1.555   1.555   1.555                        
Alert level C
PLAT230_ALERT_2_C Hirshfeld Test Diff for    C49    --  C50     ..       6.42 su   
PLAT417_ALERT_2_C Short Inter D-H..H-D       H2WB   ..  H6WB    ..       2.12 Ang. 
PLAT041_ALERT_1_C Calc. and Reported SumFormula    Strings  Differ          ?
PLAT045_ALERT_1_C Calculated and Reported Z Differ by ............       0.50 Ratio
PLAT731_ALERT_1_C Bond    Calc     0.84(2), Rep    0.843(5) ......       4.00 su-Ra
              O1W  -H1WB    1.555   1.555                                      
PLAT732_ALERT_1_C Angle   Calc      106(3), Rep    106.5(9) ......       3.33 su-Ra
              H1WA -O1W  -H1WB    1.555   1.555   1.555                        
PLAT732_ALERT_1_C Angle   Calc      106(3), Rep    106.2(9) ......       3.33 su-Ra
              H3WA -O3W  -H3WB    1.555   1.555   1.555                        
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd.  #          2      
              H2 O                                                             
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd.  #          4      
              H2 O                                                             
Alert level G
PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints .......         18      
PLAT302_ALERT_4_G Note: Anion/Solvent Disorder ...................       8.00 Perc.
PLAT720_ALERT_4_G Number of Unusual/Non-Standard Labels ..........         12      
   3 ALERT level A = In general: serious problem
  15 ALERT level B = Potentially serious problem
   9 ALERT level C = Check and explain
   3 ALERT level G = General alerts; check

  17 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   8 ALERT type 2 Indicator that the structure model may be wrong or deficient
   1 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 s92 - ellipsoid plot





 Download CIF editor (publCIF) from the IUCr 

 Download CIF editor (enCIFer) from the CCDC 

 Test a new CIF entry