checkCIF/PLATON report (basic structural check) 



No syntax errors found.                               CIF dictionary
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Datablock: s93




Bond precision:
   C-C = 0.0111 A
Wavelength=0.71073






Cell:
a=20.502(4)
b=11.575(2)
c=15.431(3)





alpha=90
beta=107.67(2)
gamma=90




Temperature: 
120 K









Calculated
Reported




Volume
3489.2(12)

3489.2(12)




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




Hall group
-P 2ybc    
-P 2ybc    


Moiety formula
C24 H26 N12 O3 Zn2, 3(Cl O4), H2 O

?



Sum formula
C24 H28 Cl3 N12 O16 Zn2

C24 H28 Cl3 N12 O16 Zn2





Mr
977.71
977.67





Dx,g cm-3
1.861
1.861





Z
4
4





Mu (mm-1)
1.697
1.697





F000
1980.0
1980.0




F000'
1984.90






h,k,lmax
26,15,20
26,15,19




Nref
7983        
7835        




Tmin,Tmax
0.762,0.950
0.773,0.951




Tmin'
0.762







Correction method= MULTI-SCAN







Data completeness= 0.981
Theta(max)= 27.480






R(reflections)= 0.0821(  5761)
wR2(reflections)= 0.2127(  7835)





S = 1.148
Npar= 546





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
PLAT222_ALERT_3_A Large Non-Solvent    H     Ueq(max)/Ueq(min) ...      10.00 Ratio
PLAT223_ALERT_4_A Large Solvent/Anion  H     Ueq(max)/Ueq(min) ...       6.00 Ratio
PLAT731_ALERT_1_A Bond    Calc      0.9(2), Rep   0.841(19) ......       9.90 su-Ra
              O1   -H1A     1.555   1.555                                      

Alert level B
PLAT420_ALERT_2_B D-H Without Acceptor       O1     -   H1A    ...          ?      
PLAT732_ALERT_1_B Angle   Calc     104(17), Rep      106(4) ......       4.25 su-Ra
              H1A  -O1   -H1B     1.555   1.555   1.555                        

Alert level C
PLAT245_ALERT_2_C U(iso) H11A    Smaller than U(eq) O11     by ...       0.01 AngSq
PLAT245_ALERT_2_C U(iso) H61B    Smaller than U(eq) O61     by ...       0.01 AngSq
PLAT341_ALERT_3_C Low Bond Precision on  C-C Bonds (x 1000) Ang ..         11      
PLAT415_ALERT_2_C Short Inter D-H..H-X       H1A    ..  H10     ..       2.11 Ang. 
PLAT432_ALERT_2_C Short Inter X...Y Contact  O44    ..  C6      ..       2.97 Ang. 
PLAT244_ALERT_4_C Low   'Solvent' Ueq as Compared to Neighbors of        Cl31     
PLAT244_ALERT_4_C Low   'Solvent' Ueq as Compared to Neighbors of        Cl51     
PLAT731_ALERT_1_C Bond    Calc     0.84(7), Rep   0.847(19) ......       3.68 su-Ra
              O1   -H1B     1.555   1.555                                      
PLAT731_ALERT_1_C Bond    Calc     0.85(5), Rep     0.85(2) ......       2.50 su-Ra
              O11  -H11B    1.555   1.555                                      
PLAT731_ALERT_1_C Bond    Calc     0.85(7), Rep   0.845(19) ......       3.68 su-Ra
              O12  -H12A    1.555   1.555                                      
PLAT731_ALERT_1_C Bond    Calc     0.85(7), Rep     0.84(2) ......       3.50 su-Ra
              O12  -H12B    1.555   1.555                                      
PLAT731_ALERT_1_C Bond    Calc     0.84(6), Rep     0.84(2) ......       3.00 su-Ra
              O61  -H61B    1.555   1.555                                      
PLAT732_ALERT_1_C Angle   Calc     131(16), Rep      129(4) ......       4.00 su-Ra
              ZN1  -O1   -H1A     1.555   1.555   1.555                        

Alert level G
PLAT083_ALERT_2_G SHELXL Second Parameter in WGHT Unusually Large.      36.01      
PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints .......         18      

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

   8 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   6 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
   3 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







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