checkCIF/PLATON report (publication check)

No syntax errors found.                               CIF dictionary
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Datablock: iiia0125

Bond precision: C-C = 0.0106 A Wavelength=0.71073

`Cell:`	`a=12.3701(4)`	`b=15.9667(6)`	`c=16.4003(9)`
	`alpha=113.824(3)`	`beta=99.960(3)`	`gamma=103.304(2)`
`Temperature:`	`100 K`

	`Calculated`	`Reported`
`Volume`	`2752.0(2)`	`2752.0(2)`
`Space group`	`P -1`	`P -1`
`Hall group`	`-P 1`	`-P 1`
`Moiety formula`	`C48 H62 P2 Rh2, 2(C32 H12 B F24)`	`C48 H62 P2 Rh2, 2(C32 H12 B F24)`
`Sum formula`	`C112 H86 B2 F48 P2 Rh2`	`C112 H86 B2 F48 P2 Rh2`
`Mr`	`2633.19`	`2633.19`
`Dx,g cm-3`	`1.589`	`1.589`
`Z`	`1`	`1`
`Mu (mm-1)`	`0.459`	`0.459`
`F000`	`1320.0`	`1320.0`
`F000'`	`1319.03`
`h,k,lmax`	`15,20,20`	`15,20,20`
`Nref`	`11423`	`11261`
`Tmin,Tmax`	`0.955,0.955`
`Tmin'`	`0.955`

Correction method= Not given

Data completeness= 0.986 Theta(max)= 26.510

R(reflections)= 0.0755( 6411) wR2(reflections)= 0.2133( 11261)

S = 0.980 Npar= 748

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
PLAT213_ALERT_2_B Atom F6              has ADP max/min Ratio .....       5.00 prola
PLAT242_ALERT_2_B Check Low       Ueq as Compared to Neighbors for        C31     
PLAT242_ALERT_2_B Check Low       Ueq as Compared to Neighbors for        C47     
PLAT242_ALERT_2_B Check Low       Ueq as Compared to Neighbors for        C48     
Alert level C
PLAT213_ALERT_2_C Atom F1              has ADP max/min Ratio .....       3.30 prola
PLAT213_ALERT_2_C Atom F11             has ADP max/min Ratio .....       3.30 prola
PLAT213_ALERT_2_C Atom F17             has ADP max/min Ratio .....       3.20 prola
PLAT213_ALERT_2_C Atom F18             has ADP max/min Ratio .....       3.70 prola
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        C32     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        C39     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        C40     
PLAT342_ALERT_3_C Low Bond Precision on  C-C Bonds (x 1000) Ang ..         11      
PLAT360_ALERT_2_C Short  C(sp3)-C(sp3) Bond  C7     -   C12    ...       1.43 Ang. 
PLAT601_ALERT_2_C Structure Contains Solvent Accessible VOIDS of .      79.00 A**3 
PLAT234_ALERT_4_C Large Hirshfeld Difference C10    --  C11     ..       0.15 Ang. 
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd.  #          2      
              C32 H12 B F24                                                    
Alert level G
PLAT072_ALERT_2_G SHELXL First Parameter in WGHT Unusually Large..       0.12      
   0 ALERT level A = In general: serious problem
   4 ALERT level B = Potentially serious problem
  12 ALERT level C = Check and explain
   1 ALERT level G = General alerts; check

   0 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
  14 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 13/08/2009; check.def file version of 12/08/2009

Datablock iiia0125 - ellipsoid plot

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