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 = 0.0050 A
Wavelength=0.71073



Cell:
a=12.463(5)
b=10.797(1)
c=22.201(5)



alpha=90
beta=91.765(2)
gamma=90


Temperature: 
120 K






Calculated
Reported


Volume
2986.0(14)

2986.0(14)


Space group
C 2/c      
C2/c       


Hall group
-C 2yc     
-C 2yc     

Moiety formula
C11 H11 Fe N3 O7, N O3

C11 H11 Fe N3 O7, N O3 


Sum formula
C11 H11 Fe N4 O10

C11 H11 Fe N4 O10



Mr
415.09
415.09



Dx,g cm-3
1.847
1.847



Z
8
8



Mu (mm-1)
1.079
1.079



F000
1688.0
1688.0


F000'
1691.75




h,k,lmax
16,14,28
16,13,28


Nref
3415        
3398        


Tmin,Tmax
0.937,0.947
0.900,0.948


Tmin'
0.898




Correction method= MULTI-SCAN




Data completeness= 0.995
Theta(max)= 27.440



R(reflections)= 0.0516(  2463)
wR2(reflections)= 0.1389(  3398)


S = 1.032
Npar= 251


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 C
PLAT731_ALERT_1_C Bond    Calc     0.84(3), Rep   0.834(10) ......       3.00 su-Ra
              O11  -H11A    1.555   1.555                                      
PLAT731_ALERT_1_C Bond    Calc     0.84(3), Rep   0.836(10) ......       3.00 su-Ra
              O11  -H11B    1.555   1.555                                      
PLAT731_ALERT_1_C Bond    Calc     0.84(3), Rep   0.835(10) ......       3.00 su-Ra
              O12  -H12A    1.555   1.555                                      
PLAT731_ALERT_1_C Bond    Calc     0.84(3), Rep   0.834(10) ......       3.00 su-Ra
              O12  -H12B    1.555   1.555                                      
PLAT735_ALERT_1_C D-H     Calc     0.84(3), Rep   0.834(10) ......       3.00 su-Ra
              O11  -H11A    1.555   1.555                                      
PLAT735_ALERT_1_C D-H     Calc     0.84(3), Rep   0.836(10) ......       3.00 su-Ra
              O11  -H11B    1.555   1.555                                      
PLAT735_ALERT_1_C D-H     Calc     0.84(3), Rep   0.835(10) ......       3.00 su-Ra
              O12  -H12A    1.555   1.555                                      
PLAT735_ALERT_1_C D-H     Calc     0.84(3), Rep   0.834(10) ......       3.00 su-Ra
              O12  -H12B    1.555   1.555                                      
PLAT736_ALERT_1_C H...A   Calc     1.92(3), Rep   1.925(14) ......       2.14 su-Ra
              H11A -O1      1.555   2.555                                      
PLAT736_ALERT_1_C H...A   Calc     1.81(3), Rep   1.808(13) ......       2.31 su-Ra
              H11B -O33     1.555   3.455                                      
Alert level G
PLAT083_ALERT_2_G SHELXL Second Parameter in WGHT Unusually Large.       6.62      
PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints .......          6      
   0 ALERT level A = In general: serious problem
   0 ALERT level B = Potentially serious problem
  10 ALERT level C = Check and explain
   2 ALERT level G = General alerts; check

  10 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   1 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
   0 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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