checkCIF/PLATON report (publication check)

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Datablock: shelxl

Bond precision: C-C = 0.0096 A Wavelength=0.71070

`Cell:`	`a=15.6210(5)`	`b=11.8659(6)`	`c=22.8715(10)`
	`alpha=90`	`beta=92.556(2)`	`gamma=90`

	`Calculated`	`Reported`
`Volume`	`4235.2(3)`	`4235.2(3)`
`Space group`	`P 21/c`	`P 21/c`
`Hall group`	`-P 2ybc`	`-P 2ybc`
`Moiety formula`	`C20 H32 Fe2 N4 O4 S4, 2(C4 H12 N), 2(C H4 O)`	`C20 H32 Fe2 N4 O4 S4, 2(C4 H12 N), 2(C H4 O)`
`Sum formula`	`C30 H64 Fe2 N6 O6 S4`	`C30 H64 Fe2 N6 O6 S4`
`Mr`	`844.85`	`844.81`
`Dx,g cm-3`	`1.325`	`1.325`
`Z`	`4`	`4`
`Mu (mm-1)`	`0.926`	`0.926`
`F000`	`1800.0`	`1800.0`
`F000'`	`1805.25`
`h,k,lmax`	`21,16,32`	`20,16,31`
`Nref`	`12361`	`11435`
`Tmin,Tmax`	`0.865,0.912`	`0.851,0.913`
`Tmin'`	`0.846`

Correction method= 'MULTI-SCAN'

Data completeness= Ratio = 0.925 Theta(max)= 30.020

R(reflections)= 0.0923( 5341) wR2(reflections)= 0.2514(11435)

S = 1.021 Npar= 453

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
RFACR01_ALERT_3_C  The value of the weighted R factor is > 0.25
            Weighted R factor given   0.251
RINTA01_ALERT_3_C  The value of Rint is greater than 0.10
            Rint given   0.115
PLAT020_ALERT_3_C The value of Rint is greater than 0.10 .........       0.12      
PLAT026_ALERT_3_C Ratio Observed / Unique Reflections too Low ....         47 Perc.
PLAT341_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ...         10      
PLAT355_ALERT_3_C Long    O-H Bond (0.82A)   O5     -   H5     ...       1.01 Ang. 
PLAT355_ALERT_3_C Long    O-H Bond (0.82A)   O6     -   H6     ...       1.01 Ang. 
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd.  #          2      
              C4 H12 N                                                         
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd.  #          3      
              C4 H12 N                                                         
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd.  #          5      
              C H4 O                                                           
   0 ALERT level A = In general: serious problem
   0 ALERT level B = Potentially serious problem
  10 ALERT level C = Check and explain
   0 ALERT level G = General alerts; check

   0 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   0 ALERT type 2 Indicator that the structure model may be wrong or deficient
   7 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

You should always attempt to resolve as many as possible of the alerts in all categories. Often the minor alerts point to easily fixed oversights, errors and omissions in your CIF or refinement strategy, so attention to these fine details can be worthwhile. In order to resolve some of the more serious problems it may be necessary to carry out additional measurements or structure refinements. However, the nature of your study may justify the reported deviations from the submission requirements of the journal and these should be commented upon in the discussion or experimental section of a paper - after all, they might represent an interesting feature.

If you wish to submit your CIF for publication in Acta Crystallographica Section C or E, you should upload your CIF via the web. If your CIF is to form part of a submission to another IUCr journal, you will be asked, either during electronic submission or by the Co-editor handling your paper, to upload your CIF via our web site.

PLATON version of 09/07/2006; check.def file version of 27/06/2006

Datablock shelxl - ellipsoid plot

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