checkCIF/PLATON report (basic structural check)

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





Datablock: 04src0833


Bond precision:
   C-C = 0.0041 A
Wavelength=0.71073



Cell:
a=16.883(2)
b=20.316(3)
c=17.594(3)



alpha=90
beta=113.302(10)
gamma=90


Temperature: 
120 K






Calculated
Reported


Volume
5542.4(15)

5542.3(14)


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


Hall group
-P 2yn     
-P 2yn     

Moiety formula
2(C52 H74 Fe P2), 4(C H3 O3 S), 6(C H4 O), H2 O

C52 H74 P2 FE, 2(C H3 O3 S), 3(C H4 O), 1/2(H2 O)


Sum formula
C114 H186 Fe2 O19 P4 S4

C57 H93 FE O9.50 P2 S2



Mr
2224.49
1112.22



Dx,g cm-3
1.333
1.333



Z
2
4



Mu (mm-1)
0.462
0.462



F000
2396.0
2396.0


F000'
2400.09




h,k,lmax
21,26,22
21,26,22


Nref
12706        
12693        


Tmin,Tmax
0.925,0.964
0.905,0.964


Tmin'
0.903




Correction method= MULTI-SCAN




Data completeness= 0.999
Theta(max)= 27.480



R(reflections)= 0.0530( 10328)
wR2(reflections)= 0.1391( 12693)


S = 1.020
Npar= 737


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 B
PLAT413_ALERT_2_B Short Inter XH3 .. XHn     H61C   ..  H83F    ..       2.09 Ang. 
Alert level C
PLAT094_ALERT_2_C Ratio of Maximum / Minimum Residual Density ....       2.07      
PLAT220_ALERT_2_C Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       3.27 Ratio
PLAT222_ALERT_3_C Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       3.56 Ratio
PLAT415_ALERT_2_C Short Inter D-H..H-X       H39    ..  H83H    ..       2.10 Ang. 
PLAT415_ALERT_2_C Short Inter D-H..H-X       H61A   ..  H90B    ..       2.10 Ang. 
PLAT041_ALERT_1_C Calc. and Reported SumFormula    Strings  Differ          ?
PLAT042_ALERT_1_C Calc. and Reported MoietyFormula Strings  Differ          ?
PLAT045_ALERT_1_C Calculated and Reported Z Differ by ............       0.50 Ratio
PLAT244_ALERT_4_C Low   'Solvent' Ueq as Compared to Neighbors of         S61     
PLAT244_ALERT_4_C Low   'Solvent' Ueq as Compared to Neighbors of         S71     
PLAT244_ALERT_4_C Low   'Solvent' Ueq as Compared to Neighbors of         S76     
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd.  #          7      
              C H4 O                                                           
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd.  #          8      
              C H4 O                                                           
Alert level G
PLAT083_ALERT_2_G SHELXL Second Parameter in WGHT Unusually Large.       9.57      
PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints .......        260      
PLAT128_ALERT_4_G Non-standard setting of Space-group P21/c   ....      P21/n      
PLAT302_ALERT_4_G Note: Anion/Solvent Disorder ...................      31.00 Perc.
   0 ALERT level A = In general: serious problem
   1 ALERT level B = Potentially serious problem
  13 ALERT level C = Check and explain
   4 ALERT level G = General alerts; check

   3 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
   2 ALERT type 3 Indicator that the structure quality may be low
   7 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 04src0833 - ellipsoid plot





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