checkCIF/PLATON report (basic structural check) 



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





Datablock: s93




Bond precision:
   C-C = 0.0085 A
Wavelength=0.71073






Cell:
a=17.5385(2)
b=23.9347(3)
c=19.7227(3)





alpha=90
beta=93.973(1)
gamma=90




Temperature: 
120 K









Calculated
Reported




Volume
8259.27(19)

8259.27(19)




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




Hall group
-P 2yn     
-P 2yn     


Moiety formula
C72 H48 N16 Ni4 O8, 3(Cl O4), 2(H2 O), C2 N

?



Sum formula
C74 H52 Cl3 N17 Ni4 O22

C74 H52 Cl3 N17 Ni4 O22





Mr
1872.44
1872.52





Dx,g cm-3
1.506
1.506





Z
4
4





Mu (mm-1)
1.077
1.077





F000
3816.0
3816.0




F000'
3824.73






h,k,lmax
22,31,25
22,31,25




Nref
18937        
18898        




Tmin,Tmax
0.834,0.937
0.798,0.938




Tmin'
0.789







Correction method= MULTI-SCAN







Data completeness= 0.998
Theta(max)= 27.480






R(reflections)= 0.0762( 12451)
wR2(reflections)= 0.2125( 18898)





S = 1.031
Npar= 1093





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
PLAT602_ALERT_2_A VERY LARGE Solvent Accessible VOID(S) in Structure        !

Alert level B
PLAT731_ALERT_1_B Bond    Calc     0.85(4), Rep    0.840(5) ......       8.00 su-Ra
              O101 -H101    1.555   1.555                                      
PLAT731_ALERT_1_B Bond    Calc     0.84(4), Rep    0.840(5) ......       8.00 su-Ra
              O101 -H102    1.555   1.555                                      
PLAT731_ALERT_1_B Bond    Calc     0.84(4), Rep    0.840(5) ......       8.00 su-Ra
              O102 -H103    1.555   1.555                                      
PLAT732_ALERT_1_B Angle   Calc      108(5), Rep    107.3(9) ......       5.56 su-Ra
              H101 -O101 -H102    1.555   1.555   1.555                        
PLAT732_ALERT_1_B Angle   Calc      107(6), Rep    107.0(9) ......       6.67 su-Ra
              H103 -O102 -H104    1.555   1.555   1.555                        
PLAT735_ALERT_1_B D-H     Calc     0.85(4), Rep    0.840(5) ......       8.00 su-Ra
              O101 -H101    1.555   1.555                                      
PLAT735_ALERT_1_B D-H     Calc     0.84(4), Rep    0.840(5) ......       8.00 su-Ra
              O101 -H102    1.555   1.555                                      
PLAT735_ALERT_1_B D-H     Calc     0.84(4), Rep    0.840(5) ......       8.00 su-Ra
              O102 -H103    1.555   1.555                                      
PLAT736_ALERT_1_B H...A   Calc     1.71(5), Rep   1.713(11) ......       4.55 su-Ra
              H101 -O1      1.555   1.555                                      

Alert level C
PLAT220_ALERT_2_C Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       3.39 Ratio
PLAT222_ALERT_3_C Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       3.33 Ratio
PLAT230_ALERT_2_C Hirshfeld Test Diff for    C33    --  C34     ..       5.89 su   
PLAT341_ALERT_3_C Low Bond Precision on  C-C Bonds (x 1000) Ang ..          8      
PLAT366_ALERT_2_C Short? C(sp?)-C(sp?) Bond  C91    -   C92    ...       1.37 Ang. 
PLAT234_ALERT_4_C Large Hirshfeld Difference C76    --  C77     ..       0.19 Ang. 
PLAT244_ALERT_4_C Low   'Solvent' Ueq as Compared to Neighbors of         Cl1     
PLAT244_ALERT_4_C Low   'Solvent' Ueq as Compared to Neighbors of         Cl2     
PLAT244_ALERT_4_C Low   'Solvent' Ueq as Compared to Neighbors of         Cl3     
PLAT244_ALERT_4_C Low   'Solvent' Ueq as Compared to Neighbors of         C91     
PLAT731_ALERT_1_C Bond    Calc     1.33(3), Rep   1.329(13) ......       2.31 su-Ra
              O89  -CL3     1.555   1.555                                      
PLAT731_ALERT_1_C Bond    Calc   0.841(18), Rep    0.840(5) ......       3.60 su-Ra
              O102 -H104    1.555   1.555                                      
PLAT736_ALERT_1_C H...A   Calc     1.84(5), Rep   1.838(13) ......       3.85 su-Ra
              H102 -O21     1.555   1.555                                      
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd.  #          2      
              Cl O4                                                            
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd.  #          3      
              Cl O4                                                            
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd.  #          4      
              Cl O4                                                            
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd.  #          5      
              H2 O                                                             
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd.  #          6      
              H2 O                                                             
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd.  #          7      
              C2 N                                                             

Alert level G
PLAT072_ALERT_2_G SHELXL First Parameter in WGHT Unusually Large..       0.10      
PLAT083_ALERT_2_G SHELXL Second Parameter in WGHT Unusually Large.      15.39      
PLAT344_ALERT_2_G Check sp?     Angle Range in Solvent/Ion for ...        C92      
PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints .......         38      
PLAT128_ALERT_4_G Non-standard setting of Space-group P21/c   ....      P21/n      

   1 ALERT level A = In general: serious problem
   9 ALERT level B = Potentially serious problem
  19 ALERT level C = Check and explain
   5 ALERT level G = General alerts; check

  12 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   7 ALERT type 2 Indicator that the structure model may be wrong or deficient
   3 ALERT type 3 Indicator that the structure quality may be low
  12 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 s93 - ellipsoid plot







 Download CIF editor (publCIF) from the IUCr 

 Download CIF editor (enCIFer) from the CCDC 

 Test a new CIF entry