checkCIF/PLATON report (publication check)

No syntax errors found.                               CIF dictionary
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Datablock: shelxl

Bond precision: C-C = 0.0075 A Wavelength=0.71073

`Cell:`	`a=16.358(4)`	`b=16.698(5)`	`c=17.519(6)`
	`alpha=70.556(9)`	`beta=62.766(10)`	`gamma=73.565(13)`

	`Calculated`	`Reported`
`Volume`	`3963(2)`	`3963(2)`
`Space group`	`P -1`	`P -1`
`Hall group`	`-P 1`	`-P 1`
`Moiety formula`	`C60 H63 Fe3 N12 S3, C4 H10 O, 3(C2 H3 N), 3(F6 P)`	`C60 H63 Fe3 N12 S3, C4 H10 O, 3(C2 H3 N), 3(F6 P)`
`Sum formula`	`C70 H82 F18 Fe3 N15 O P3 S3`	`C70 H82 F18 Fe3 N15 O P3 S3`
`Mr`	`1848.18`	`1848.15`
`Dx,g cm-3`	`1.549`	`1.549`
`Z`	`2`	`2`
`Mu (mm-1)`	`0.777`	`0.777`
`F000`	`1896.0`	`1896.0`
`F000'`	`1900.36`
`h,k,lmax`	`21,22,23`	`21,22,23`
`Nref`	`20160`	`18907`
`Tmin,Tmax`	`0.799,0.830`	`0.767,0.835`
`Tmin'`	`0.756`

Correction method= 'MULTI-SCAN'

Data completeness= Ratio = 0.938 Theta(max)= 28.530

R(reflections)= 0.0635(11629) wR2(reflections)= 0.1981(18907)

S = 0.970 Npar= 1041

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
DIFMX01_ALERT_2_B  The maximum difference density is > 0.1*ZMAX*1.00
            _refine_diff_density_max given =      2.664
            Test value =      2.600
PLAT097_ALERT_2_B Maximum (Positive) Residual Density ............       2.66 e/A**
Alert level C
DIFMX02_ALERT_1_C  The maximum difference density is > 0.1*ZMAX*0.75
            The relevant atom site should be identified.
PLAT094_ALERT_2_C Ratio of Maximum / Minimum Residual Density ....       2.58      
PLAT243_ALERT_4_C High  'Solvent' Ueq as Compared to Neighbors for         O1     
PLAT243_ALERT_4_C High  'Solvent' Ueq as Compared to Neighbors for        C66     
PLAT244_ALERT_4_C Low   'Solvent' Ueq as Compared to Neighbors for        C68     
PLAT244_ALERT_4_C Low   'Solvent' Ueq as Compared to Neighbors for       C65B     
PLAT244_ALERT_4_C Low   'Solvent' Ueq as Compared to Neighbors for       C65A     
PLAT244_ALERT_4_C Low   'Solvent' Ueq as Compared to Neighbors for         P2     
PLAT244_ALERT_4_C Low   'Solvent' Ueq as Compared to Neighbors for         P3     
PLAT244_ALERT_4_C Low   'Solvent' Ueq as Compared to Neighbors for        C61     
PLAT244_ALERT_4_C Low   'Solvent' Ueq as Compared to Neighbors for        C63     
PLAT302_ALERT_4_C Anion/Solvent Disorder .........................       5.00 Perc.
PLAT341_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ...          7      
   0 ALERT level A = In general: serious problem
   2 ALERT level B = Potentially serious problem
  13 ALERT level C = Check and explain
   0 ALERT level G = General alerts; check

   1 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   3 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
  10 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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