checkCIF/PLATON (full publication check)

Structure factors have been supplied for datablock(s) I

No syntax errors found.                               CIF dictionary
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Structure factor report
Datablock: I

Bond precision: C-C = 0.0030 A Wavelength=0.71073

`Cell:`	`a=9.6744(6)`	`b=13.1126(8)`	`c=15.6697(9)`
	`alpha=86.880(4)`	`beta=82.992(4)`	`gamma=76.867(3)`
`Temperature:`	`100 K`

	`Calculated`	`Reported`
`Volume`	`1920.6(2)`	`1920.6(2)`
`Space group`	`P -1`	`P -1`
`Hall group`	`-P 1`	`-P 1`
`Moiety formula`	`C22 H31 Mn N4 O, C24 H20 B`	`C22 H31 Mn N4 O, C24 H20 B`
`Sum formula`	`C46 H51 B Mn N4 O`	`C46 H51 B Mn N4 O`
`Mr`	`741.66`	`741.66`
`Dx,g cm-3`	`1.283`	`1.282`
`Z`	`2`	`2`
`Mu (mm-1)`	`0.385`	`0.385`
`F000`	`786.0`	`786.0`
`F000'`	`786.91`
`h,k,lmax`	`12,17,20`	`12,17,20`
`Nref`	`9663`	`9121`
`Tmin,Tmax`	`0.977,0.981`	`0.945,0.981`
`Tmin'`	`0.944`

Correction method= MULTI-SCAN

Data completeness= 0.944 Theta(max)= 28.430

R(reflections)= 0.0464( 5895) wR2(reflections)= 0.1072( 9121)

S = 1.016 Npar= 483

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
PLAT029_ALERT_3_C _diffrn_measured_fraction_theta_full Low .......      0.975      
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd.  #          1      
              C22 H31 Mn N4 O                                                  
PLAT911_ALERT_3_C Missing # FCF Refl Between THmin & STh/L=  0.600        179      
PLAT912_ALERT_4_C Missing # of FCF Reflections Above STh/L=  0.600        361      
Alert level G
PLAT005_ALERT_5_G No _iucr_refine_instructions_details in CIF ....          ?
PLAT720_ALERT_4_G Number of Unusual/Non-Standard Labels ..........          3      
PLAT790_ALERT_4_G Centre of Gravity not Within Unit Cell: Resd.  #          2      
              C24 H20 B                                                        
   0 ALERT level A = Most likely a serious problem - resolve or explain
   0 ALERT level B = A potentially serious problem, consider carefully
   4 ALERT level C = Check. Ensure it is not caused by an omission or oversight
   3 ALERT level G = General information/check it is not something unexpected

   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
   2 ALERT type 3 Indicator that the structure quality may be low
   4 ALERT type 4 Improvement, methodology, query or suggestion
   1 ALERT type 5 Informative message, check

Publication of your CIF

You should 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 journal submission requirements and the more serious of these should be commented upon in the discussion or experimental section of a paper or in the "special_details" fields of the CIF. checkCIF was carefully designed to identify outliers and unusual parameters, but every test has its limitations and alerts that are not important in a particular case may appear. Conversely, the absence of alerts does not guarantee there are no aspects of the results needing attention. It is up to the individual to critically assess their own results and, if necessary, seek expert advice.

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 28/03/2012; check.def file version of 18/03/2012

Datablock I - ellipsoid plot

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