checkCIF/PLATON report (publication check)

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

Datablock: michael019_0m

Bond precision: C-C = 0.0048 A Wavelength=0.71073

`Cell:`	`a=7.4087(2)`	`b=12.1143(3)`	`c=16.4567(4)`
	`alpha=89.345(1)`	`beta=85.839(1)`	`gamma=82.868(1)`
`Temperature:`	`100 K`

	`Calculated`	`Reported`
`Volume`	`1461.71(6)`	`1461.71(6)`
`Space group`	`P -1`	`P -1`
`Hall group`	`-P 1`	`-P 1`
`Moiety formula`	`C29 H34 Mn N4 O S, F6 P`	`C29 H34 Mn N4 O S, F6 P`
`Sum formula`	`C29 H34 F6 Mn N4 O P S`	`C29 H34 F6 Mn N4 O P S`
`Mr`	`686.58`	`686.57`
`Dx,g cm-3`	`1.560`	`1.560`
`Z`	`2`	`2`
`Mu (mm-1)`	`0.648`	`0.648`
`F000`	`708.0`	`708.0`
`F000'`	`709.48`
`h,k,lmax`	`9,16,21`	`9,16,21`
`Nref`	`7253`	`6955`
`Tmin,Tmax`	`0.792,0.968`	`0.759,0.968`
`Tmin'`	`0.747`

Correction method= MULTI-SCAN

Data completeness= 0.959 Theta(max)= 28.300

R(reflections)= 0.0517( 4025) wR2(reflections)= 0.1229( 6955)

S = 1.003 Npar= 392

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
PLAT029_ALERT_3_B _diffrn_measured_fraction_theta_full Low .......       0.96      
Alert level C
PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor ....       2.28      
PLAT244_ALERT_4_C Low   'Solvent' Ueq as Compared to Neighbors of          P1     
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd.  #          2      
              F6 P                                                             
Alert level G
PLAT154_ALERT_1_G The su's on the Cell Angles are Equal  (x 10000)        100 Deg. 
   0 ALERT level A = In general: serious problem
   1 ALERT level B = Potentially serious problem
   3 ALERT level C = Check and explain
   1 ALERT level G = General alerts; check

   1 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
   2 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 29/06/2010; check.def file version of 29/06/2010

Datablock michael019_0m - ellipsoid plot

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