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 = 0.0076 A
Wavelength=0.71073



Cell:
a=9.3024(5)
b=9.7983(6)
c=10.0972(6)



alpha=110.719(2)
beta=109.620(2)
gamma=102.964(2)


Temperature: 
120 K






Calculated
Reported


Volume
746.81(8)

746.81(8)


Space group
P -1       
P-1        


Hall group
-P 1       
-P 1       

Moiety formula
C24 H20 Cl2 Cu2 N10 O10, 2(H2 O)

?


Sum formula
C24 H24 Cl2 Cu2 N10 O12

C24 H24 Cl2 Cu2 N10 O12



Mr
842.53
842.51



Dx,g cm-3
1.873
1.873



Z
1
1



Mu (mm-1)
1.686
1.686



F000
426.0
426.0


F000'
427.11




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


Nref
3412        
3346        


Tmin,Tmax
0.721,0.817
0.729,0.823


Tmin'
0.707




Correction method= MULTI-SCAN




Data completeness= 0.981
Theta(max)= 27.430



R(reflections)= 0.0532(  2394)
wR2(reflections)= 0.1470(  3346)


S = 1.036
Npar= 239


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
PLAT780_ALERT_1_A Coordinates do not Form a Properly Connected Set          ?
Alert level B
PLAT731_ALERT_1_B Bond    Calc     0.84(7), Rep   0.840(10) ......       7.00 su-Ra
              O1W  -H1WA    1.555   1.555                                      
PLAT735_ALERT_1_B D-H     Calc     0.84(7), Rep   0.840(10) ......       7.00 su-Ra
              O1W  -H1#     1.555   1.555                                      
Alert level C
PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X)  Cu1    --  O1      ..       6.27 su   
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for       Cl21     
PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor ....       2.11      
PLAT341_ALERT_3_C Low Bond Precision on  C-C Bonds (x 1000) Ang ..          8      
PLAT417_ALERT_2_C Short Inter D-H..H-D       H1A    ..  H1WB    ..       2.12 Ang. 
PLAT731_ALERT_1_C Bond    Calc     0.84(3), Rep   0.837(10) ......       3.00 su-Ra
              O1   -H1A     1.555   1.555                                      
PLAT731_ALERT_1_C Bond    Calc     0.84(3), Rep   0.837(10) ......       3.00 su-Ra
              O1   -H1B     1.555   1.555                                      
PLAT732_ALERT_1_C Angle   Calc      108(4), Rep   107.5(17) ......       2.35 su-Ra
              H1A  -O1   -H1B     1.555   1.555   1.555                        
PLAT732_ALERT_1_C Angle   Calc      107(7), Rep   107.3(18) ......       3.89 su-Ra
              H1WA -O1W  -H1WB    1.555   1.555   1.555                        
PLAT735_ALERT_1_C D-H     Calc     0.84(3), Rep   0.837(10) ......       3.00 su-Ra
              O1   -H1A     1.555   1.555                                      
PLAT735_ALERT_1_C D-H     Calc     0.84(3), Rep   0.837(10) ......       3.00 su-Ra
              O1   -H1B     1.555   1.555                                      
PLAT736_ALERT_1_C H...A   Calc     2.08(8), Rep     2.08(2) ......       4.00 su-Ra
              H1#  -N4      1.555   2.454                                      
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd.  #          2      
              H2 O                                                             
Alert level G
PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints .......          6      
PLAT154_ALERT_1_G The su's on the Cell Angles are Equal  (x 10000)        200 Deg. 
PLAT720_ALERT_4_G Number of Unusual/Non-Standard Labels ..........          2      
   1 ALERT level A = In general: serious problem
   2 ALERT level B = Potentially serious problem
  13 ALERT level C = Check and explain
   3 ALERT level G = General alerts; check

  11 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
   2 ALERT type 3 Indicator that the structure quality may be low
   2 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